N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

C25H22N2O2 — CID 17240732

About N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17240732) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17240732
• Molecular Formula: C25H22N2O2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.17
• IUPAC Name: N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: O=C(Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2)c1ccccc1
• InChI: InChI=1S/C25H22N2O2/c28-23-12-5-4-9-20(23)24-19-11-6-10-18(19)21-15-17(13-14-22(21)27-24)26-25(29)16-7-2-1-3-8-16/h1-10,12-15,18-19,24,27-28H,11H2,(H,26,29)
• InChIKey: WGWLPBJBXCWSJY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
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-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17240732) is N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

What is the SMILES notation for N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The canonical SMILES for N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is O=C(Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2)c1ccccc1.

What is the InChIKey of N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The InChIKey is WGWLPBJBXCWSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c28-23-12-5-4-9-20(23)24-19-11-6-10-18(19)21-15-17(13-14-22(21)27-24)26-25(29)16-7-2-1-3-8-16/h1-10,12-15,18-19,24,27-28H,11H2,(H,26,29).

What are the key properties of N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 5.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17240732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).