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

C31H28BrN3O2 — CID 3929280

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

5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (PubChem CID 3929280) has the molecular formula C31H28BrN3O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• PubChem CID: 3929280
• Molecular Formula: C31H28BrN3O2
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.14
• IUPAC Name: 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1)c1cccc(Br)c1
• InChI: InChI=1S/C31H28BrN3O2/c32-26-12-6-11-24(19-26)30(36)34-27-13-14-29(35-18-16-23-9-4-5-10-25(23)21-35)28(20-27)31(37)33-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,33,37)(H,34,36)
• InChIKey: CCXKMMHMSUTHMT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	6.24
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-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (CID 3929280) is 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1)c1cccc(Br)c1.

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

The InChIKey is CCXKMMHMSUTHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O2/c32-26-12-6-11-24(19-26)30(36)34-27-13-14-29(35-18-16-23-9-4-5-10-25(23)21-35)28(20-27)31(37)33-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,33,37)(H,34,36).

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

5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 554.49 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3929280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).