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

C31H27Cl2N3O2 — CID 3374190

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

5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (PubChem CID 3374190) has the molecular formula C31H27Cl2N3O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• PubChem CID: 3374190
• Molecular Formula: C31H27Cl2N3O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.15
• IUPAC Name: 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H27Cl2N3O2/c32-25-16-24(17-26(33)18-25)30(37)35-27-10-11-29(36-15-13-22-8-4-5-9-23(22)20-36)28(19-27)31(38)34-14-12-21-6-2-1-3-7-21/h1-11,16-19H,12-15,20H2,(H,34,38)(H,35,37)
• InChIKey: QTEPSTDNJHKEEW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	6.78
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 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (CID 3374190) is 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is QTEPSTDNJHKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O2/c32-25-16-24(17-26(33)18-25)30(37)35-27-10-11-29(36-15-13-22-8-4-5-9-23(22)20-36)28(19-27)31(38)34-14-12-21-6-2-1-3-7-21/h1-11,16-19H,12-15,20H2,(H,34,38)(H,35,37).

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

5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 544.48 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).