2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C31H30N7O2+ — CID 153056705

About 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 153056705) has the molecular formula C31H30N7O2+ and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 153056705
• Molecular Formula: C31H30N7O2+
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CC3CCNCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H29N7O2/c1-20(35-30(39)27-28(32)36-37-18-6-15-34-29(27)37)25-19-23-8-5-7-22(12-11-21-13-16-33-17-14-21)26(23)31(40)38(25)24-9-3-2-4-10-24/h2-10,15,18-21,33H,13-14,16-17H2,1H3,(H3,32,35,36,39)/p+1
• InChIKey: YTBMXPCFJLWVMZ-UHFFFAOYSA-O
• XLogP: 2.88
• TPSA: 121.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.88
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-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 153056705) is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-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-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CC3CCNCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is YTBMXPCFJLWVMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29N7O2/c1-20(35-30(39)27-28(32)36-37-18-6-15-34-29(27)37)25-19-23-8-5-7-22(12-11-21-13-16-33-17-14-21)26(23)31(40)38(25)24-9-3-2-4-10-24/h2-10,15,18-21,33H,13-14,16-17H2,1H3,(H3,32,35,36,39)/p+1.

What are the key properties of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[1-oxo-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 2.88, 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-2-phenyl-8-(2-piperidin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 153056705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).