(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H18BrClN2O4 — CID 126179995

About (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126179995) has the molecular formula C20H18BrClN2O4 and a molecular weight of 465.73 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126179995
• Molecular Formula: C20H18BrClN2O4
• Molecular Weight: 465.73 g/mol
• Exact Mass: 464.01
• IUPAC Name: (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC
• InChI: InChI=1S/C20H18BrClN2O4/c1-27-16-9-10(8-13(21)20(16)28-2)18-12-5-3-4-11(12)17-15(24(25)26)7-6-14(22)19(17)23-18/h3-4,6-9,11-12,18,23H,5H2,1-2H3/t11-,12+,18+/m1/s1
• InChIKey: QPPBVVINAYHVHS-SOZUMNATSA-N
• XLogP: 5.85
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126179995) is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC.

What is the InChIKey of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is QPPBVVINAYHVHS-SOZUMNATSA-N. The full InChI is InChI=1S/C20H18BrClN2O4/c1-27-16-9-10(8-13(21)20(16)28-2)18-12-5-3-4-11(12)17-15(24(25)26)7-6-14(22)19(17)23-18/h3-4,6-9,11-12,18,23H,5H2,1-2H3/t11-,12+,18+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 465.73 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126179995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).