(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C21H29N3O3 — CID 175971194

IUPAC(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESN#Cc1cccc(CNC[C@@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H29N3O3/c22-10-15-4-3-5-16(8-15)11-23-12-19(25)14-24-13-18-7-2-1-6-17(18)9-20(24)21(26)27/h3-5,8,17-20,23,25H,1-2,6-7,9,11-14H2,(H,26,27)/t17-,18+,19+,20-/m0/s1
InChIKeyMOANAKYHPHQPOM-NMLBUPMWSA-N
MW371.48 g/mol
LogP1.97
Rot. Bonds7

About (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 175971194) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID175971194
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESN#Cc1cccc(CNC[C@@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H29N3O3/c22-10-15-4-3-5-16(8-15)11-23-12-19(25)14-24-13-18-7-2-1-6-17(18)9-20(24)21(26)27/h3-5,8,17-20,23,25H,1-2,6-7,9,11-14H2,(H,26,27)/t17-,18+,19+,20-/m0/s1
InChIKeyMOANAKYHPHQPOM-NMLBUPMWSA-N
XLogP1.97
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 175971200
3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
CID 60918103
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55740460
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 119122330
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 175971194) is (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is N#Cc1cccc(CNC[C@@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MOANAKYHPHQPOM-NMLBUPMWSA-N. The full InChI is InChI=1S/C21H29N3O3/c22-10-15-4-3-5-16(8-15)11-23-12-19(25)14-24-13-18-7-2-1-6-17(18)9-20(24)21(26)27/h3-5,8,17-20,23,25H,1-2,6-7,9,11-14H2,(H,26,27)/t17-,18+,19+,20-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 175971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).