(3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H25BrN2O5 — CID 126173817

About (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173817) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126173817
• Molecular Formula: C27H25BrN2O5
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.09
• IUPAC Name: (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc(Br)c(OCc3ccccc3)c(OC)c1)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C27H25BrN2O5/c1-33-23-14-18(30(31)32)13-21-19-9-6-10-20(19)25(29-26(21)23)17-11-22(28)27(24(12-17)34-2)35-15-16-7-4-3-5-8-16/h3-9,11-14,19-20,25,29H,10,15H2,1-2H3/t19-,20-,25+/m0/s1
• InChIKey: IZUNMKMQFQXLSY-ZYLNGJIFSA-N
• XLogP: 6.78
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173817) is (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc(Br)c(OCc3ccccc3)c(OC)c1)[C@H]1CC=C[C@H]21.

What is the InChIKey of (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IZUNMKMQFQXLSY-ZYLNGJIFSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-33-23-14-18(30(31)32)13-21-19-9-6-10-20(19)25(29-26(21)23)17-11-22(28)27(24(12-17)34-2)35-15-16-7-4-3-5-8-16/h3-9,11-14,19-20,25,29H,10,15H2,1-2H3/t19-,20-,25+/m0/s1.

What are the key properties of (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 537.41 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).