(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H21BrCl3NO2 — CID 126160307

About (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126160307) has the molecular formula C26H21BrCl3NO2 and a molecular weight of 565.72 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126160307
• Molecular Formula: C26H21BrCl3NO2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 562.98
• IUPAC Name: (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H21BrCl3NO2/c1-32-23-10-15(9-19(27)26(23)33-13-14-5-2-3-8-20(14)29)25-18-7-4-6-17(18)24-21(30)11-16(28)12-22(24)31-25/h2-6,8-12,17-18,25,31H,7,13H2,1H3/t17-,18+,25-/m0/s1
• InChIKey: JQFLCIJDANHWJL-ATLLOTDBSA-N
• XLogP: 8.82
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126160307) is (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is JQFLCIJDANHWJL-ATLLOTDBSA-N. The full InChI is InChI=1S/C26H21BrCl3NO2/c1-32-23-10-15(9-19(27)26(23)33-13-14-5-2-3-8-20(14)29)25-18-7-4-6-17(18)24-21(30)11-16(28)12-22(24)31-25/h2-6,8-12,17-18,25,31H,7,13H2,1H3/t17-,18+,25-/m0/s1.

What are the key properties of (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 565.72 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126160307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).