6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide

C30H24N8O2 — CID 158488363

About 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide

6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 158488363) has the molecular formula C30H24N8O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide
• PubChem CID: 158488363
• Molecular Formula: C30H24N8O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.20
• IUPAC Name: 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide
• SMILES: Cc1nn2ncncc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H24N8O2/c1-19(34-29(39)27-20(2)35-38-26(27)16-31-18-33-38)25-14-23-9-7-8-22(13-12-21-15-32-36(3)17-21)28(23)30(40)37(25)24-10-5-4-6-11-24/h4-11,14-19H,1-3H3,(H,34,39)/t19-/m0/s1
• InChIKey: HIJQLQUPHMXIBH-IBGZPJMESA-N
• XLogP: 3.36
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide?

The IUPAC name of 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide (CID 158488363) is 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide.

What is the SMILES notation for 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide?

The canonical SMILES for 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide is Cc1nn2ncncc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide?

The InChIKey is HIJQLQUPHMXIBH-IBGZPJMESA-N. The full InChI is InChI=1S/C30H24N8O2/c1-19(34-29(39)27-20(2)35-38-26(27)16-31-18-33-38)25-14-23-9-7-8-22(13-12-21-15-32-36(3)17-21)28(23)30(40)37(25)24-10-5-4-6-11-24/h4-11,14-19H,1-3H3,(H,34,39)/t19-/m0/s1.

What are the key properties of 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide?

6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 158488363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).