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

C28H39N3O2 — CID 3706920

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide (PubChem CID 3706920) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
• PubChem CID: 3706920
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
• SMILES: CCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC(C)C)c1
• InChI: InChI=1S/C28H39N3O2/c1-4-5-6-7-8-13-27(32)30-24-14-15-26(25(18-24)28(33)29-19-21(2)3)31-17-16-22-11-9-10-12-23(22)20-31/h9-12,14-15,18,21H,4-8,13,16-17,19-20H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: ZTXXDIQSWJHPJV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.93
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-(octanoylamino)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide (CID 3706920) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide.

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

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

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

The InChIKey is ZTXXDIQSWJHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-4-5-6-7-8-13-27(32)30-24-14-15-26(25(18-24)28(33)29-19-21(2)3)31-17-16-22-11-9-10-12-23(22)20-31/h9-12,14-15,18,21H,4-8,13,16-17,19-20H2,1-3H3,(H,29,33)(H,30,32).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.93, 11 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-(octanoylamino)benzamide is sourced from PubChem (CID 3706920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).