4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C22H23NO2 — CID 92651143

About 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 92651143) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• PubChem CID: 92651143
• Molecular Formula: C22H23NO2
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.17
• IUPAC Name: 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• SMILES: CC(C)c1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C22H23NO2/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(12-10-14)22(24)25/h3-6,8-13,17-18,20,23H,7H2,1-2H3,(H,24,25)/t17-,18+,20-/m1/s1
• InChIKey: DARCHSDNEVZDJJ-WSTZPKSXSA-N
• XLogP: 5.33
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	5.33
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 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The IUPAC name of 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 92651143) is 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

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

The canonical SMILES for 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is CC(C)c1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21.

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

The InChIKey is DARCHSDNEVZDJJ-WSTZPKSXSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(12-10-14)22(24)25/h3-6,8-13,17-18,20,23H,7H2,1-2H3,(H,24,25)/t17-,18+,20-/m1/s1.

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

4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 92651143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).