[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone

C21H23ClN2O — CID 58210862

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-c2ccccc2Cl)n1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23ClN2O/c22-18-9-4-3-8-17(18)19-10-5-11-20(23-19)21(25)24-13-12-15-6-1-2-7-16(15)14-24/h3-5,8-11,15-16H,1-2,6-7,12-14H2/t15-,16+/m0/s1
InChIKeyZMLSQMCTGMTYJM-JKSUJKDBSA-N
MW354.88 g/mol
LogP5.05
Rot. Bonds2

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone (PubChem CID 58210862) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
PubChem CID58210862
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-c2ccccc2Cl)n1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23ClN2O/c22-18-9-4-3-8-17(18)19-10-5-11-20(23-19)21(25)24-13-12-15-6-1-2-7-16(15)14-24/h3-5,8-11,15-16H,1-2,6-7,12-14H2/t15-,16+/m0/s1
InChIKeyZMLSQMCTGMTYJM-JKSUJKDBSA-N
XLogP5.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone (CID 58210862) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone is O=C(c1cccc(-c2ccccc2Cl)n1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone?
The InChIKey is ZMLSQMCTGMTYJM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-18-9-4-3-8-17(18)19-10-5-11-20(23-19)21(25)24-13-12-15-6-1-2-7-16(15)14-24/h3-5,8-11,15-16H,1-2,6-7,12-14H2/t15-,16+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone has a molecular weight of 354.88 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58210862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).