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

C28H25BrCl2N2O4 — CID 126172435

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

(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126172435) has the molecular formula C28H25BrCl2N2O4 and a molecular weight of 604.33 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126172435
• Molecular Formula: C28H25BrCl2N2O4
• Molecular Weight: 604.33 g/mol
• Exact Mass: 602.04
• IUPAC Name: (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-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)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H25BrCl2N2O4/c1-14-9-23(33(34)35)27-25(15(14)2)18-5-4-6-19(18)26(32-27)17-11-20(29)28(24(12-17)36-3)37-13-16-7-8-21(30)22(31)10-16/h4-5,7-12,18-19,26,32H,6,13H2,1-3H3/t18-,19-,26-/m0/s1
• InChIKey: BSNQUYHOXFYORA-DGUDUIIESA-N
• XLogP: 8.70
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.33
LogP ≤ 5	8.70
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-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126172435) is (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-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)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is BSNQUYHOXFYORA-DGUDUIIESA-N. The full InChI is InChI=1S/C28H25BrCl2N2O4/c1-14-9-23(33(34)35)27-25(15(14)2)18-5-4-6-19(18)26(32-27)17-11-20(29)28(24(12-17)36-3)37-13-16-7-8-21(30)22(31)10-16/h4-5,7-12,18-19,26,32H,6,13H2,1-3H3/t18-,19-,26-/m0/s1.

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

(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 604.33 g/mol, XLogP of 8.70, 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-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126172435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).