(βS,3R)-β-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1...
C29H37N5O2
1629249-33-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0000 5.6849 0.0 0
M  V30 2 C 7.1821 4.0011 0.0 0 CFG=2
M  V30 3 C 7.9521 5.3347 0.0 0
M  V30 4 C 7.9521 2.6674 0.0 0
M  V30 5 C 7.1821 1.3338 0.0 0
M  V30 6 O 7.9521 0.0000 0.0 0
M  V30 7 O 5.6421 1.3338 0.0 0
M  V30 8 C 2.2050 10.6374 0.0 0
M  V30 9 C 13.1078 7.0100 0.0 0
M  V30 10 C 14.5147 6.3836 0.0 0
M  V30 11 C 3.3321 5.3347 0.0 0
M  V30 12 C 4.8721 5.3347 0.0 0
M  V30 13 C 2.5621 4.0011 0.0 0
M  V30 14 C 5.6421 4.0011 0.0 0
M  V30 15 C 3.3321 2.6674 0.0 0
M  V30 16 C 4.8721 2.6674 0.0 0
M  V30 17 N 2.5621 6.6685 0.0 0
M  V30 18 C 1.0304 6.8295 0.0 0
M  V30 19 N 3.1884 8.0753 0.0 0
M  V30 20 C 0.7103 8.3358 0.0 0
M  V30 21 C 2.0439 9.1058 0.0 0
M  V30 22 N 9.4921 5.3347 0.0 0
M  V30 23 C 10.3972 6.5808 0.0 0
M  V30 24 C 10.3972 4.0889 0.0 0
M  V30 25 C 11.8619 6.1047 0.0 0 CFG=2
M  V30 26 C 11.8619 4.5647 0.0 0
M  V30 27 C 15.7606 7.2889 0.0 0
M  V30 28 N 17.1674 6.6624 0.0 0
M  V30 29 C 15.5995 8.8204 0.0 0
M  V30 30 C 18.4133 7.5676 0.0 0
M  V30 31 C 16.8455 9.7256 0.0 0
M  V30 32 C 18.2523 9.0991 0.0 0
M  V30 33 N 19.8202 6.9413 0.0 0
M  V30 34 C 19.4982 10.0044 0.0 0
M  V30 35 C 21.0661 7.8465 0.0 0
M  V30 36 C 20.9051 9.3780 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 18
M  V30 2 1 2 3
M  V30 3 1 2 4 CFG=1
M  V30 4 1 2 14
M  V30 5 1 3 22
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 2 5 7
M  V30 9 1 8 21
M  V30 10 1 9 10
M  V30 11 1 25 9 CFG=3
M  V30 12 1 10 27
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 11 17
M  V30 16 1 12 14
M  V30 17 2 13 15
M  V30 18 2 14 16
M  V30 19 1 15 16
M  V30 20 1 17 18
M  V30 21 1 17 19
M  V30 22 2 18 20
M  V30 23 2 19 21
M  V30 24 1 20 21
M  V30 25 1 22 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 26
M  V30 30 1 27 28
M  V30 31 2 27 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 2 30 33
M  V30 36 2 31 32
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1629249-33-7

> <cas.index.name>
1-Pyrrolidinebutanoic acid, β-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-, (βS,3R)-

> <molecular.formula>
C29H37N5O2

> <molecular.weight>
487.64

> <boiling.point.predicted>
716.2±60.0 °C    Press: 760 Torr

> <density.predicted>
1.26±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.22±0.10    Most Acidic Temp: 25 °C

$$$$
