N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide

C36H37N3O2 — CID 42659859

About N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide

N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide (PubChem CID 42659859) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
• PubChem CID: 42659859
• Molecular Formula: C36H37N3O2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
• SMILES: O=C(NC1CCCCC1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C36H37N3O2/c40-35(37-30-18-8-3-9-19-30)32-24-31(20-21-33(32)39-23-22-26-12-10-11-17-29(26)25-39)38-36(41)34(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-2,4-7,10-17,20-21,24,30,34H,3,8-9,18-19,22-23,25H2,(H,37,40)(H,38,41)
• InChIKey: PVNGYXKIQANJHL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide?

The IUPAC name of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide (CID 42659859) is N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide.

What is the SMILES notation for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide?

The canonical SMILES for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide is O=C(NC1CCCCC1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCc2ccccc2C1.

What is the InChIKey of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide?

The InChIKey is PVNGYXKIQANJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2/c40-35(37-30-18-8-3-9-19-30)32-24-31(20-21-33(32)39-23-22-26-12-10-11-17-29(26)25-39)38-36(41)34(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-2,4-7,10-17,20-21,24,30,34H,3,8-9,18-19,22-23,25H2,(H,37,40)(H,38,41).

What are the key properties of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide?

N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide has a molecular weight of 543.71 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide is sourced from PubChem (CID 42659859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).