(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

C23H25NO2 — CID 1280651

About (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (PubChem CID 1280651) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
• PubChem CID: 1280651
• Molecular Formula: C23H25NO2
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.19
• IUPAC Name: (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1N[C@H](c1ccc(C(C)C)cc1)[C@@H]1CC=C[C@H]21
• InChI: InChI=1S/C23H25NO2/c1-13(2)15-7-9-16(10-8-15)22-19-6-4-5-18(19)20-12-11-17(23(25)26)14(3)21(20)24-22/h4-5,7-13,18-19,22,24H,6H2,1-3H3,(H,25,26)/t18-,19+,22+/m0/s1
• InChIKey: ORPLRCWQJZYHQC-NNMXDRDESA-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 (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The IUPAC name of (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (CID 1280651) is (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

What is the SMILES notation for (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The canonical SMILES for (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is Cc1c(C(=O)O)ccc2c1N[C@H](c1ccc(C(C)C)cc1)[C@@H]1CC=C[C@H]21.

What is the InChIKey of (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The InChIKey is ORPLRCWQJZYHQC-NNMXDRDESA-N. The full InChI is InChI=1S/C23H25NO2/c1-13(2)15-7-9-16(10-8-15)22-19-6-4-5-18(19)20-12-11-17(23(25)26)14(3)21(20)24-22/h4-5,7-13,18-19,22,24H,6H2,1-3H3,(H,25,26)/t18-,19+,22+/m0/s1.

What are the key properties of (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-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 (3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is sourced from PubChem (CID 1280651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).