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

C28H30N2O2 — CID 17242458

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

N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17242458) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17242458
• Molecular Formula: C28H30N2O2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.23
• IUPAC Name: N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: COc1ccc2ccccc2c1C1Nc2ccc(C(=O)NC(C)(C)C)cc2C2C=CCC21
• InChI: InChI=1S/C28H30N2O2/c1-28(2,3)30-27(31)18-12-14-23-22(16-18)20-10-7-11-21(20)26(29-23)25-19-9-6-5-8-17(19)13-15-24(25)32-4/h5-10,12-16,20-21,26,29H,11H2,1-4H3,(H,30,31)
• InChIKey: IVPPDNLFGSXZIA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17242458) is N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

The canonical SMILES for N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is COc1ccc2ccccc2c1C1Nc2ccc(C(=O)NC(C)(C)C)cc2C2C=CCC21.

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

The InChIKey is IVPPDNLFGSXZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-28(2,3)30-27(31)18-12-14-23-22(16-18)20-10-7-11-21(20)26(29-23)25-19-9-6-5-8-17(19)13-15-24(25)32-4/h5-10,12-16,20-21,26,29H,11H2,1-4H3,(H,30,31).

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

N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).