1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C31H32N4O2 — CID 158910289

About 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 158910289) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
• PubChem CID: 158910289
• Molecular Formula: C31H32N4O2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
• SMILES: CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(-c4ccncc4)ccc23)cc1
• InChI: InChI=1S/C31H32N4O2/c1-3-35(4-2)21-27(36)11-14-30(37)24-8-5-22(6-9-24)7-12-29-28-13-10-25(23-15-17-33-18-16-23)19-26(28)20-34-31(29)32/h5-6,8-10,13,15-20,27,36H,3-4,11,14,21H2,1-2H3,(H2,32,34)
• InChIKey: HZYZECRNIQDQGQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The IUPAC name of 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 158910289) is 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

What is the SMILES notation for 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The canonical SMILES for 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(-c4ccncc4)ccc23)cc1.

What is the InChIKey of 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The InChIKey is HZYZECRNIQDQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-3-35(4-2)21-27(36)11-14-30(37)24-8-5-22(6-9-24)7-12-29-28-13-10-25(23-15-17-33-18-16-23)19-26(28)20-34-31(29)32/h5-6,8-10,13,15-20,27,36H,3-4,11,14,21H2,1-2H3,(H2,32,34).

What are the key properties of 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 492.62 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 158910289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).