2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide

C26H35N3O2 — CID 3951145

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide (PubChem CID 3951145) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
• PubChem CID: 3951145
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
• SMILES: CCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC(C)C)c1
• InChI: InChI=1S/C26H35N3O2/c1-4-5-6-11-25(30)28-22-12-13-24(23(16-22)26(31)27-17-19(2)3)29-15-14-20-9-7-8-10-21(20)18-29/h7-10,12-13,16,19H,4-6,11,14-15,17-18H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: BJHHZSYZDDDLCX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.15
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)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide (CID 3951145) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide is CCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC(C)C)c1.

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

The InChIKey is BJHHZSYZDDDLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-4-5-6-11-25(30)28-22-12-13-24(23(16-22)26(31)27-17-19(2)3)29-15-14-20-9-7-8-10-21(20)18-29/h7-10,12-13,16,19H,4-6,11,14-15,17-18H2,1-3H3,(H,27,31)(H,28,30).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide has a molecular weight of 421.59 g/mol, XLogP of 5.15, 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-(hexanoylamino)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3951145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).