4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H26N2O3 — CID 17236798

About 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17236798) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17236798
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc3c2NC(c2ccc(O)cc2O)C2CC=CC32)cc1C
• InChI: InChI=1S/C27H26N2O3/c1-15-9-10-17(13-16(15)2)28-27(32)23-8-4-7-21-19-5-3-6-20(19)25(29-26(21)23)22-12-11-18(30)14-24(22)31/h3-5,7-14,19-20,25,29-31H,6H2,1-2H3,(H,28,32)
• InChIKey: QZSPLLMPNHONRE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17236798) is 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1ccc(NC(=O)c2cccc3c2NC(c2ccc(O)cc2O)C2CC=CC32)cc1C.

What is the InChIKey of 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is QZSPLLMPNHONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-15-9-10-17(13-16(15)2)28-27(32)23-8-4-7-21-19-5-3-6-20(19)25(29-26(21)23)22-12-11-18(30)14-24(22)31/h3-5,7-14,19-20,25,29-31H,6H2,1-2H3,(H,28,32).

What are the key properties of 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.79, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17236798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).