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

C28H26BrNO4 — CID 126156552

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

(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126156552) has the molecular formula C28H26BrNO4 and a molecular weight of 520.42 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• PubChem CID: 126156552
• Molecular Formula: C28H26BrNO4
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.10
• IUPAC Name: (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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)c1OCc1ccccc1
• InChI: InChI=1S/C28H26BrNO4/c1-16-11-12-21(28(31)32)24-19-9-6-10-20(19)26(30-25(16)24)18-13-22(29)27(23(14-18)33-2)34-15-17-7-4-3-5-8-17/h3-9,11-14,19-20,26,30H,10,15H2,1-2H3,(H,31,32)/t19-,20-,26-/m0/s1
• InChIKey: ASHHDKHZEAFJJR-DYLHXGEVSA-N
• XLogP: 6.87
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	6.87
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,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The IUPAC name of (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126156552) is (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

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

The canonical SMILES for (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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)c1OCc1ccccc1.

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

The InChIKey is ASHHDKHZEAFJJR-DYLHXGEVSA-N. The full InChI is InChI=1S/C28H26BrNO4/c1-16-11-12-21(28(31)32)24-19-9-6-10-20(19)26(30-25(16)24)18-13-22(29)27(23(14-18)33-2)34-15-17-7-4-3-5-8-17/h3-9,11-14,19-20,26,30H,10,15H2,1-2H3,(H,31,32)/t19-,20-,26-/m0/s1.

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

(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 520.42 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126156552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).