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

C20H19NO3 — CID 707299

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

4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 707299) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• PubChem CID: 707299
• Molecular Formula: C20H19NO3
• Molecular Weight: 321.38 g/mol
• Exact Mass: 321.14
• IUPAC Name: 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• SMILES: COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
• InChI: InChI=1S/C20H19NO3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(21-18)12-5-7-13(8-6-12)20(22)23/h2-3,5-11,15-16,19,21H,4H2,1H3,(H,22,23)/t15-,16+,19-/m1/s1
• InChIKey: SIRAIUISTYRMQP-JTDSTZFVSA-N
• XLogP: 4.22
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.38
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The IUPAC name of 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 707299) is 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

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

The canonical SMILES for 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2.

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

The InChIKey is SIRAIUISTYRMQP-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(21-18)12-5-7-13(8-6-12)20(22)23/h2-3,5-11,15-16,19,21H,4H2,1H3,(H,22,23)/t15-,16+,19-/m1/s1.

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

4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 707299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).