4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C21H20NO4- — CID 7111484

About 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 7111484) has the molecular formula C21H20NO4- and a molecular weight of 350.39 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 7111484
• Molecular Formula: C21H20NO4-
• Molecular Weight: 350.39 g/mol
• Exact Mass: 350.14
• IUPAC Name: 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COc1cc(OC)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)[O-])cc1)N2
• InChI: InChI=1S/C21H21NO4/c1-25-14-10-17-15-4-3-5-16(15)19(22-20(17)18(11-14)26-2)12-6-8-13(9-7-12)21(23)24/h3-4,6-11,15-16,19,22H,5H2,1-2H3,(H,23,24)/p-1/t15-,16+,19-/m1/s1
• InChIKey: ZTLZMEHLBPOFFS-JTDSTZFVSA-M
• XLogP: 2.89
• TPSA: 70.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.39
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 7111484) is 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COc1cc(OC)c2c(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)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is ZTLZMEHLBPOFFS-JTDSTZFVSA-M. The full InChI is InChI=1S/C21H21NO4/c1-25-14-10-17-15-4-3-5-16(15)19(22-20(17)18(11-14)26-2)12-6-8-13(9-7-12)21(23)24/h3-4,6-11,15-16,19,22H,5H2,1-2H3,(H,23,24)/p-1/t15-,16+,19-/m1/s1.

What are the key properties of 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 350.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 7111484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).