2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H27N5O2 — CID 118031982

About 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031982) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031982
• Molecular Formula: C30H27N5O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#CC(C)C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H27N5O2/c1-19(2)14-15-22-10-8-11-23-18-25(35(30(37)27(22)23)24-12-6-5-7-13-24)20(3)32-29(36)26-21(4)33-34-17-9-16-31-28(26)34/h5-13,16-20H,1-4H3,(H,32,36)
• InChIKey: MYKBGYWBJRHUCX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031982) is 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#CC(C)C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MYKBGYWBJRHUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-19(2)14-15-22-10-8-11-23-18-25(35(30(37)27(22)23)24-12-6-5-7-13-24)20(3)32-29(36)26-21(4)33-34-17-9-16-31-28(26)34/h5-13,16-20H,1-4H3,(H,32,36).

What are the key properties of 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).