(3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C23H25NO2 — CID 126173027

About (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126173027) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• PubChem CID: 126173027
• Molecular Formula: C23H25NO2
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.19
• IUPAC Name: (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• SMILES: Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(C(C)C)cc1)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C23H25NO2/c1-13(2)15-8-10-16(11-9-15)22-18-6-4-5-17(18)20-19(23(25)26)12-7-14(3)21(20)24-22/h4-5,7-13,17-18,22,24H,6H2,1-3H3,(H,25,26)/t17-,18+,22-/m1/s1
• InChIKey: FSVGOGXKWGBDON-KGVIQGDOSA-N
• XLogP: 5.64
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The IUPAC name of (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126173027) is (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

What is the SMILES notation for (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The canonical SMILES for (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(C(C)C)cc1)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The InChIKey is FSVGOGXKWGBDON-KGVIQGDOSA-N. The full InChI is InChI=1S/C23H25NO2/c1-13(2)15-8-10-16(11-9-15)22-18-6-4-5-17(18)20-19(23(25)26)12-7-14(3)21(20)24-22/h4-5,7-13,17-18,22,24H,6H2,1-3H3,(H,25,26)/t17-,18+,22-/m1/s1.

What are the key properties of (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

(3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126173027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).