(3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C32H27BrClNO2 — CID 126159009

About (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126159009) has the molecular formula C32H27BrClNO2 and a molecular weight of 572.93 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126159009
• Molecular Formula: C32H27BrClNO2
• Molecular Weight: 572.93 g/mol
• Exact Mass: 571.09
• IUPAC Name: (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H27BrClNO2/c1-36-30-18-23(17-28(33)32(30)37-19-20-10-13-24(34)14-11-20)31-26-9-5-8-25(26)27-16-22(12-15-29(27)35-31)21-6-3-2-4-7-21/h2-8,10-18,25-26,31,35H,9,19H2,1H3/t25-,26+,31+/m1/s1
• InChIKey: BQCTXCPSIYDEFQ-WQQNLHNWSA-N
• XLogP: 9.18
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.93
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126159009) is (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is BQCTXCPSIYDEFQ-WQQNLHNWSA-N. The full InChI is InChI=1S/C32H27BrClNO2/c1-36-30-18-23(17-28(33)32(30)37-19-20-10-13-24(34)14-11-20)31-26-9-5-8-25(26)27-16-22(12-15-29(27)35-31)21-6-3-2-4-7-21/h2-8,10-18,25-26,31,35H,9,19H2,1H3/t25-,26+,31+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 572.93 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126159009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).