(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H23BrN2O4 — CID 41201493

About (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 41201493) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 41201493
• Molecular Formula: C22H23BrN2O4
• Molecular Weight: 459.34 g/mol
• Exact Mass: 458.08
• IUPAC Name: (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC
• InChI: InChI=1S/C22H23BrN2O4/c1-11-8-17(25(26)27)21-19(12(11)2)14-6-5-7-15(14)20(24-21)13-9-16(23)22(29-4)18(10-13)28-3/h5-6,8-10,14-15,20,24H,7H2,1-4H3/t14-,15+,20+/m1/s1
• InChIKey: KPLZRNSAZFTQBY-SIFCLUCFSA-N
• XLogP: 5.82
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.34
LogP ≤ 5	5.82
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)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 41201493) is (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-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)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c([N+](=O)[O-])cc(C)c(C)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)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is KPLZRNSAZFTQBY-SIFCLUCFSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-11-8-17(25(26)27)21-19(12(11)2)14-6-5-7-15(14)20(24-21)13-9-16(23)22(29-4)18(10-13)28-3/h5-6,8-10,14-15,20,24H,7H2,1-4H3/t14-,15+,20+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 459.34 g/mol, XLogP of 5.82, 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)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 41201493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).