(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H24BrCl2NO2 — CID 126172553

About (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126172553) has the molecular formula C27H24BrCl2NO2 and a molecular weight of 545.30 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126172553
• Molecular Formula: C27H24BrCl2NO2
• Molecular Weight: 545.30 g/mol
• Exact Mass: 543.04
• IUPAC Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(C)cc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H24BrCl2NO2/c1-15-10-18(29)13-21-19-7-5-8-20(19)26(31-25(15)21)17-11-22(28)27(24(12-17)32-2)33-14-16-6-3-4-9-23(16)30/h3-7,9-13,19-20,26,31H,8,14H2,1-2H3/t19-,20+,26+/m1/s1
• InChIKey: CMNWAFZHQGQGLW-GOHWNWGWSA-N
• XLogP: 8.48
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.30
LogP ≤ 5	8.48
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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126172553) is (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(C)cc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is CMNWAFZHQGQGLW-GOHWNWGWSA-N. The full InChI is InChI=1S/C27H24BrCl2NO2/c1-15-10-18(29)13-21-19-7-5-8-20(19)26(31-25(15)21)17-11-22(28)27(24(12-17)32-2)33-14-16-6-3-4-9-23(16)30/h3-7,9-13,19-20,26,31H,8,14H2,1-2H3/t19-,20+,26+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 545.30 g/mol, XLogP of 8.48, 5 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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126172553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).