(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C21H21ClN2O3 — CID 119058985

IUPAC(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(c1ccncc1Cl)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C21H21ClN2O3/c22-18-11-23-9-7-17(18)19(25)24-12-16-10-15(14-4-2-1-3-5-14)6-8-21(16,13-24)20(26)27/h1-5,7,9,11,15-16H,6,8,10,12-13H2,(H,26,27)/t15-,16-,21-/m0/s1
InChIKeyCJYKPMYVZIVCRY-QYWGDWMGSA-N
MW384.86 g/mol
LogP3.85
Rot. Bonds3

About (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 119058985) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID119058985
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(c1ccncc1Cl)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C21H21ClN2O3/c22-18-11-23-9-7-17(18)19(25)24-12-16-10-15(14-4-2-1-3-5-14)6-8-21(16,13-24)20(26)27/h1-5,7,9,11,15-16H,6,8,10,12-13H2,(H,26,27)/t15-,16-,21-/m0/s1
InChIKeyCJYKPMYVZIVCRY-QYWGDWMGSA-N
XLogP3.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid 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 (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 119058985) is (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(c1ccncc1Cl)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is CJYKPMYVZIVCRY-QYWGDWMGSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-18-11-23-9-7-17(18)19(25)24-12-16-10-15(14-4-2-1-3-5-14)6-8-21(16,13-24)20(26)27/h1-5,7,9,11,15-16H,6,8,10,12-13H2,(H,26,27)/t15-,16-,21-/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 119058985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).