N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

C28H32N2O3 — CID 91411944

About N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (PubChem CID 91411944) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.

Molecular Properties

• Compound Name: N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
• PubChem CID: 91411944
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
• SMILES: C#CC(CC)(CC)NC(=O)c1ccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)cc1
• InChI: InChI=1S/C28H32N2O3/c1-7-28(8-2,9-3)30-26(32)20-12-10-19(11-13-20)25(31)17-24-23-16-22(33-6)15-14-21(23)18-27(4,5)29-24/h1,10-16H,8-9,17-18H2,2-6H3,(H,30,32)
• InChIKey: KVOJHLOTJLLXPV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?

The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (CID 91411944) is N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.

What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?

The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is C#CC(CC)(CC)NC(=O)c1ccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)cc1.

What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?

The InChIKey is KVOJHLOTJLLXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-7-28(8-2,9-3)30-26(32)20-12-10-19(11-13-20)25(31)17-24-23-16-22(33-6)15-14-21(23)18-27(4,5)29-24/h1,10-16H,8-9,17-18H2,2-6H3,(H,30,32).

What are the key properties of N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?

N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is sourced from PubChem (CID 91411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).