2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide

C27H37N3O2 — CID 3487078

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide (PubChem CID 3487078) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
• PubChem CID: 3487078
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
• SMILES: CCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC(C)C)c1
• InChI: InChI=1S/C27H37N3O2/c1-4-5-6-7-8-13-26(31)29-23-14-15-25(24(18-23)27(32)28-20(2)3)30-17-16-21-11-9-10-12-22(21)19-30/h9-12,14-15,18,20H,4-8,13,16-17,19H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: LCFFMULAEPOHDP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.69
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-(octanoylamino)-N-propan-2-ylbenzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide (CID 3487078) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide.

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

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

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

The InChIKey is LCFFMULAEPOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-5-6-7-8-13-26(31)29-23-14-15-25(24(18-23)27(32)28-20(2)3)30-17-16-21-11-9-10-12-22(21)19-30/h9-12,14-15,18,20H,4-8,13,16-17,19H2,1-3H3,(H,28,32)(H,29,31).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 5.69, 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)-5-(octanoylamino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 3487078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).