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

C26H22BrClN2O4 — CID 126174023

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

(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126174023) has the molecular formula C26H22BrClN2O4 and a molecular weight of 541.83 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126174023
• Molecular Formula: C26H22BrClN2O4
• Molecular Weight: 541.83 g/mol
• Exact Mass: 540.05
• IUPAC Name: (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H22BrClN2O4/c1-33-23-11-16(10-21(27)26(23)34-14-15-6-3-2-4-7-15)24-19-9-5-8-18(19)20-12-17(30(31)32)13-22(28)25(20)29-24/h2-8,10-13,18-19,24,29H,9,14H2,1H3/t18-,19-,24-/m0/s1
• InChIKey: JWFQSVCXQZWRGZ-JXQFQVJHSA-N
• XLogP: 7.42
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.83
LogP ≤ 5	7.42
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,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126174023) is (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1.

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

The InChIKey is JWFQSVCXQZWRGZ-JXQFQVJHSA-N. The full InChI is InChI=1S/C26H22BrClN2O4/c1-33-23-11-16(10-21(27)26(23)34-14-15-6-3-2-4-7-15)24-19-9-5-8-18(19)20-12-17(30(31)32)13-22(28)25(20)29-24/h2-8,10-13,18-19,24,29H,9,14H2,1H3/t18-,19-,24-/m0/s1.

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

(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 541.83 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126174023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).