N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H26N2O2 — CID 17240725

About N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17240725) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17240725
• Molecular Formula: C27H26N2O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2)c1ccccc1
• InChI: InChI=1S/C27H26N2O2/c1-2-29(19-9-4-3-5-10-19)27(31)18-15-16-24-23(17-18)20-12-8-13-21(20)26(28-24)22-11-6-7-14-25(22)30/h3-12,14-17,20-21,26,28,30H,2,13H2,1H3
• InChIKey: ADNVWXUEJWCVGM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17240725) is N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2)c1ccccc1.

What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is ADNVWXUEJWCVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-2-29(19-9-4-3-5-10-19)27(31)18-15-16-24-23(17-18)20-12-8-13-21(20)26(28-24)22-11-6-7-14-25(22)30/h3-12,14-17,20-21,26,28,30H,2,13H2,1H3.

What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-hydroxyphenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17240725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).