4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide

C32H36N4O — CID 138724568

About 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide

4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 138724568) has the molecular formula C32H36N4O and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
• PubChem CID: 138724568
• Molecular Formula: C32H36N4O
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.29
• IUPAC Name: 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
• SMILES: CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)NCCCN4CCCCC4)cc3)c2c1
• InChI: InChI=1S/C32H36N4O/c1-2-3-4-6-10-26-13-17-28-24-35-31(33)29(30(28)23-26)18-14-25-11-15-27(16-12-25)32(37)34-19-9-22-36-20-7-5-8-21-36/h11-13,15-17,23-24H,2-5,7-9,19-22H2,1H3,(H2,33,35)(H,34,37)
• InChIKey: IREWNROLXMHTJX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide (CID 138724568) is 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide is CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)NCCCN4CCCCC4)cc3)c2c1.

What is the InChIKey of 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The InChIKey is IREWNROLXMHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O/c1-2-3-4-6-10-26-13-17-28-24-35-31(33)29(30(28)23-26)18-14-25-11-15-27(16-12-25)32(37)34-19-9-22-36-20-7-5-8-21-36/h11-13,15-17,23-24H,2-5,7-9,19-22H2,1H3,(H2,33,35)(H,34,37).

What are the key properties of 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide?

4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 492.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 138724568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).