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

C28H25BrClNO4 — CID 126166695

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

(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126166695) has the molecular formula C28H25BrClNO4 and a molecular weight of 554.87 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• PubChem CID: 126166695
• Molecular Formula: C28H25BrClNO4
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.07
• IUPAC Name: (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• SMILES: COc1cc([C@@H]2Nc3c(C)ccc(C(=O)O)c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C28H25BrClNO4/c1-15-10-11-20(28(32)33)24-18-7-5-8-19(18)26(31-25(15)24)17-12-21(29)27(23(13-17)34-2)35-14-16-6-3-4-9-22(16)30/h3-7,9-13,18-19,26,31H,8,14H2,1-2H3,(H,32,33)/t18-,19+,26+/m1/s1
• InChIKey: WYLJNVVWUPUHSW-MVYHEMRASA-N
• XLogP: 7.52
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The IUPAC name of (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126166695) is (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

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

The canonical SMILES for (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is COc1cc([C@@H]2Nc3c(C)ccc(C(=O)O)c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is WYLJNVVWUPUHSW-MVYHEMRASA-N. The full InChI is InChI=1S/C28H25BrClNO4/c1-15-10-11-20(28(32)33)24-18-7-5-8-19(18)26(31-25(15)24)17-12-21(29)27(23(13-17)34-2)35-14-16-6-3-4-9-22(16)30/h3-7,9-13,18-19,26,31H,8,14H2,1-2H3,(H,32,33)/t18-,19+,26+/m1/s1.

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

(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 554.87 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126166695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).