2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C31H24N7O3+ — CID 148803989

About 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148803989) has the molecular formula C31H24N7O3+ and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148803989
• Molecular Formula: C31H24N7O3+
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3ccc(=O)[nH]c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H23N7O3/c1-19(35-30(40)27-28(32)36-37-16-6-15-33-29(27)37)24-17-22-8-5-7-21(13-11-20-12-14-25(39)34-18-20)26(22)31(41)38(24)23-9-3-2-4-10-23/h2-10,12,14-19H,1H3,(H4,32,34,35,36,39,40,41)/p+1
• InChIKey: YIHPBCMXYBKVPE-UHFFFAOYSA-O
• XLogP: 2.61
• TPSA: 142.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148803989) is 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3ccc(=O)[nH]c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is YIHPBCMXYBKVPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23N7O3/c1-19(35-30(40)27-28(32)36-37-16-6-15-33-29(27)37)24-17-22-8-5-7-21(13-11-20-12-14-25(39)34-18-20)26(22)31(41)38(24)23-9-3-2-4-10-23/h2-10,12,14-19H,1H3,(H4,32,34,35,36,39,40,41)/p+1.

What are the key properties of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148803989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).