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

C32H39N3O2 — CID 3663772

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide (PubChem CID 3663772) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide
• PubChem CID: 3663772
• Molecular Formula: C32H39N3O2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.30
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCC(C)C)c2)cc1
• InChI: InChI=1S/C32H39N3O2/c1-4-5-6-9-24-12-14-26(15-13-24)31(36)34-28-16-17-30(29(20-28)32(37)33-21-23(2)3)35-19-18-25-10-7-8-11-27(25)22-35/h7-8,10-17,20,23H,4-6,9,18-19,21-22H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: KRRGKZAGVXMZKS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.62
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide (CID 3663772) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide is CCCCCc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCC(C)C)c2)cc1.

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

The InChIKey is KRRGKZAGVXMZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-4-5-6-9-24-12-14-26(15-13-24)31(36)34-28-16-17-30(29(20-28)32(37)33-21-23(2)3)35-19-18-25-10-7-8-11-27(25)22-35/h7-8,10-17,20,23H,4-6,9,18-19,21-22H2,1-3H3,(H,33,37)(H,34,36).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide has a molecular weight of 497.68 g/mol, XLogP of 6.62, 10 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)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide is sourced from PubChem (CID 3663772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).