N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H28N2O2 — CID 17243423

About N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17243423) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17243423
• Molecular Formula: C27H28N2O2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.22
• IUPAC Name: N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1c(O)ccc3ccccc13)N2
• InChI: InChI=1S/C27H28N2O2/c1-2-3-15-28-27(31)18-11-13-23-22(16-18)20-9-6-10-21(20)26(29-23)25-19-8-5-4-7-17(19)12-14-24(25)30/h4-9,11-14,16,20-21,26,29-30H,2-3,10,15H2,1H3,(H,28,31)
• InChIKey: JNSAZSCBQBWQFO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.90
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17243423) is N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1c(O)ccc3ccccc13)N2.

What is the InChIKey of N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is JNSAZSCBQBWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-3-15-28-27(31)18-11-13-23-22(16-18)20-9-6-10-21(20)26(29-23)25-19-8-5-4-7-17(19)12-14-24(25)30/h4-9,11-14,16,20-21,26,29-30H,2-3,10,15H2,1H3,(H,28,31).

What are the key properties of N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17243423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).