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

C20H19BrN2O4 — CID 126162079

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

(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126162079) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126162079
• Molecular Formula: C20H19BrN2O4
• Molecular Weight: 431.29 g/mol
• Exact Mass: 430.05
• IUPAC Name: (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(Br)cc1[C@@H]1Nc2c(OC)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21
• InChI: InChI=1S/C20H19BrN2O4/c1-26-16-8-6-11(21)10-14(16)19-13-5-3-4-12(13)18-15(23(24)25)7-9-17(27-2)20(18)22-19/h3-4,6-10,12-13,19,22H,5H2,1-2H3/t12-,13+,19-/m1/s1
• InChIKey: CSZCQBFHUXZGDM-QHRIQVFBSA-N
• XLogP: 5.20
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	5.20
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-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126162079) is (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2c(OC)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21.

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

The InChIKey is CSZCQBFHUXZGDM-QHRIQVFBSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-26-16-8-6-11(21)10-14(16)19-13-5-3-4-12(13)18-15(23(24)25)7-9-17(27-2)20(18)22-19/h3-4,6-10,12-13,19,22H,5H2,1-2H3/t12-,13+,19-/m1/s1.

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

(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 431.29 g/mol, XLogP of 5.20, 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-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126162079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).