4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

C22H21NO2 — CID 154077052

About 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (PubChem CID 154077052) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
• PubChem CID: 154077052
• Molecular Formula: C22H21NO2
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.16
• IUPAC Name: 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
• SMILES: O=C(O)c1ccc(C2Nc3ccc(C4CC4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C22H21NO2/c24-22(25)15-8-6-14(7-9-15)21-18-3-1-2-17(18)19-12-16(13-4-5-13)10-11-20(19)23-21/h1-2,6-13,17-18,21,23H,3-5H2,(H,24,25)
• InChIKey: LQYFUBDWJCMCLX-UHFFFAOYSA-N
• XLogP: 5.09
• 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	331.42
LogP ≤ 5	5.09
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-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?

The IUPAC name of 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (CID 154077052) is 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

What is the SMILES notation for 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?

The canonical SMILES for 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is O=C(O)c1ccc(C2Nc3ccc(C4CC4)cc3C3C=CCC32)cc1.

What is the InChIKey of 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?

The InChIKey is LQYFUBDWJCMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-22(25)15-8-6-14(7-9-15)21-18-3-1-2-17(18)19-12-16(13-4-5-13)10-11-20(19)23-21/h1-2,6-13,17-18,21,23H,3-5H2,(H,24,25).

What are the key properties of 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?

4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 154077052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).