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

C32H31N3O3 — CID 1066393

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 1066393) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
• PubChem CID: 1066393
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1
• InChI: InChI=1S/C32H31N3O3/c1-38-30-14-8-7-13-27(30)32(37)34-26-15-16-29(35-20-18-24-11-5-6-12-25(24)22-35)28(21-26)31(36)33-19-17-23-9-3-2-4-10-23/h2-16,21H,17-20,22H2,1H3,(H,33,36)(H,34,37)
• InChIKey: NKZJPUKNQQBBHX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide (CID 1066393) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide is COc1ccccc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1.

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

The InChIKey is NKZJPUKNQQBBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-38-30-14-8-7-13-27(30)32(37)34-26-15-16-29(35-20-18-24-11-5-6-12-25(24)22-35)28(21-26)31(36)33-19-17-23-9-3-2-4-10-23/h2-16,21H,17-20,22H2,1H3,(H,33,36)(H,34,37).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 505.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1066393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).