(3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H23BrCl2N2O4 — CID 126163841

About (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126163841) has the molecular formula C27H23BrCl2N2O4 and a molecular weight of 590.30 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126163841
• Molecular Formula: C27H23BrCl2N2O4
• Molecular Weight: 590.30 g/mol
• Exact Mass: 588.02
• IUPAC Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(C)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H23BrCl2N2O4/c1-14-8-18(32(33)34)12-21-19-4-3-5-20(19)26(31-25(14)21)16-9-22(28)27(24(10-16)35-2)36-13-15-6-7-17(29)11-23(15)30/h3-4,6-12,19-20,26,31H,5,13H2,1-2H3/t19-,20+,26+/m1/s1
• InChIKey: MXCGAPCVBNOTPE-GOHWNWGWSA-N
• XLogP: 8.39
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.30
LogP ≤ 5	8.39
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-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126163841) is (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(C)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is MXCGAPCVBNOTPE-GOHWNWGWSA-N. The full InChI is InChI=1S/C27H23BrCl2N2O4/c1-14-8-18(32(33)34)12-21-19-4-3-5-20(19)26(31-25(14)21)16-9-22(28)27(24(10-16)35-2)36-13-15-6-7-17(29)11-23(15)30/h3-4,6-12,19-20,26,31H,5,13H2,1-2H3/t19-,20+,26+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 590.30 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126163841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).