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

C38H35N3O2 — CID 3260048

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 3260048) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide
• PubChem CID: 3260048
• Molecular Formula: C38H35N3O2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide
• SMILES: O=C(NCCc1ccccc1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C38H35N3O2/c42-37(39-24-22-28-12-4-1-5-13-28)34-26-33(20-21-35(34)41-25-23-29-14-10-11-19-32(29)27-41)40-38(43)36(30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-21,26,36H,22-25,27H2,(H,39,42)(H,40,43)
• InChIKey: VWTDEFBBVHNJFC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	6.99
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 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide (CID 3260048) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCc2ccccc2C1.

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

The InChIKey is VWTDEFBBVHNJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2/c42-37(39-24-22-28-12-4-1-5-13-28)34-26-33(20-21-35(34)41-25-23-29-14-10-11-19-32(29)27-41)40-38(43)36(30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-21,26,36H,22-25,27H2,(H,39,42)(H,40,43).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 565.72 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3260048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).