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

C30H32N2O — CID 17242144

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

4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17242144) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17242144
• Molecular Formula: C30H32N2O
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.25
• IUPAC Name: 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: Cc1cccc(C2Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3C3C=CCC32)c1
• InChI: InChI=1S/C30H32N2O/c1-19-7-5-8-21(17-19)28-25-10-6-9-24(25)26-18-23(15-16-27(26)32-28)31-29(33)20-11-13-22(14-12-20)30(2,3)4/h5-9,11-18,24-25,28,32H,10H2,1-4H3,(H,31,33)
• InChIKey: LLZVVFHPLODAOA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	7.37
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 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17242144) is 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is Cc1cccc(C2Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3C3C=CCC32)c1.

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

The InChIKey is LLZVVFHPLODAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-19-7-5-8-21(17-19)28-25-10-6-9-24(25)26-18-23(15-16-27(26)32-28)31-29(33)20-11-13-22(14-12-20)30(2,3)4/h5-9,11-18,24-25,28,32H,10H2,1-4H3,(H,31,33).

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

4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 436.60 g/mol, XLogP of 7.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17242144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).