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

C20H19BrN2O4 — CID 21229972

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

(4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21229972) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 21229972
• Molecular Formula: C20H19BrN2O4
• Molecular Weight: 431.29 g/mol
• Exact Mass: 430.05
• IUPAC Name: (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@H]2Nc3c(cccc3[N+](=O)[O-])C3C=CCC32)cc(Br)c1OC
• InChI: InChI=1S/C20H19BrN2O4/c1-26-17-10-11(9-15(21)20(17)27-2)18-13-6-3-5-12(13)14-7-4-8-16(23(24)25)19(14)22-18/h3-5,7-10,12-13,18,22H,6H2,1-2H3/t12?,13?,18-/m1/s1
• InChIKey: NUDPKGCOKVZIDG-PWGQDJSOSA-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 (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21229972) is (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@H]2Nc3c(cccc3[N+](=O)[O-])C3C=CCC32)cc(Br)c1OC.

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

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

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

(4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-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 (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21229972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).