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

C26H20BrCl3N2O4 — CID 126156877

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

(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126156877) has the molecular formula C26H20BrCl3N2O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-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]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126156877
• Molecular Formula: C26H20BrCl3N2O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 607.97
• IUPAC Name: (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H20BrCl3N2O4/c1-35-22-11-14(10-17(27)26(22)36-12-13-5-6-18(28)20(30)9-13)24-16-4-2-3-15(16)23-21(32(33)34)8-7-19(29)25(23)31-24/h2-3,5-11,15-16,24,31H,4,12H2,1H3/t15-,16-,24-/m0/s1
• InChIKey: CXBYDCURFOVWSO-YWTKSJFSSA-N
• XLogP: 8.73
• 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	610.72
LogP ≤ 5	8.73
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]-6-chloro-9-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]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126156877) is (3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-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]-6-chloro-9-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]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])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]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is CXBYDCURFOVWSO-YWTKSJFSSA-N. The full InChI is InChI=1S/C26H20BrCl3N2O4/c1-35-22-11-14(10-17(27)26(22)36-12-13-5-6-18(28)20(30)9-13)24-16-4-2-3-15(16)23-21(32(33)34)8-7-19(29)25(23)31-24/h2-3,5-11,15-16,24,31H,4,12H2,1H3/t15-,16-,24-/m0/s1.

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

(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 610.72 g/mol, XLogP of 8.73, 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]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126156877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).