N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H28N2O — CID 17239298

About N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17239298) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17239298
• Molecular Formula: C27H28N2O
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.22
• IUPAC Name: N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCC(C)NC(=O)c1cccc2c1NC(c1cccc3ccccc13)C1CC=CC21
• InChI: InChI=1S/C27H28N2O/c1-3-17(2)28-27(30)24-16-8-15-23-20-12-7-14-22(20)25(29-26(23)24)21-13-6-10-18-9-4-5-11-19(18)21/h4-13,15-17,20,22,25,29H,3,14H2,1-2H3,(H,28,30)
• InChIKey: LDDKDDMYHJSVJK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17239298) is N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCC(C)NC(=O)c1cccc2c1NC(c1cccc3ccccc13)C1CC=CC21.

What is the InChIKey of N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is LDDKDDMYHJSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-17(2)28-27(30)24-16-8-15-23-20-12-7-14-22(20)25(29-26(23)24)21-13-6-10-18-9-4-5-11-19(18)21/h4-13,15-17,20,22,25,29H,3,14H2,1-2H3,(H,28,30).

What are the key properties of N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17239298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).