[(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone

C25H27ClN2O — CID 7371246

About [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone

[(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone (PubChem CID 7371246) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone.

Molecular Properties

• Compound Name: [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
• PubChem CID: 7371246
• Molecular Formula: C25H27ClN2O
• Molecular Weight: 406.96 g/mol
• Exact Mass: 406.18
• IUPAC Name: [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
• SMILES: O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1
• InChI: InChI=1S/C25H27ClN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2/t20-,21+,24+/m1/s1
• InChIKey: CSWZENPLBSWICD-DPLHUUCSSA-N
• XLogP: 6.18
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.96
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone?

The IUPAC name of [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone (CID 7371246) is [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone.

What is the SMILES notation for [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone?

The canonical SMILES for [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone is O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1.

What is the InChIKey of [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone?

The InChIKey is CSWZENPLBSWICD-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H27ClN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2/t20-,21+,24+/m1/s1.

What are the key properties of [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone?

[(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone has a molecular weight of 406.96 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 7371246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).