N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H31N5O2 — CID 118032093

About N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032093) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032093
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(/C=C/C3CCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H31N5O2/c1-21(34-31(38)28-22(2)35-36-19-9-18-33-30(28)36)27-20-25-13-8-12-24(17-16-23-10-6-7-11-23)29(25)32(39)37(27)26-14-4-3-5-15-26/h3-5,8-9,12-21,23H,6-7,10-11H2,1-2H3,(H,34,38)/b17-16+
• InChIKey: SFYFZVBLDZSTHC-WUKNDPDISA-N
• XLogP: 6.04
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032093) is N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(/C=C/C3CCCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SFYFZVBLDZSTHC-WUKNDPDISA-N. The full InChI is InChI=1S/C32H31N5O2/c1-21(34-31(38)28-22(2)35-36-19-9-18-33-30(28)36)27-20-25-13-8-12-24(17-16-23-10-6-7-11-23)29(25)32(39)37(27)26-14-4-3-5-15-26/h3-5,8-9,12-21,23H,6-7,10-11H2,1-2H3,(H,34,38)/b17-16+.

What are the key properties of N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).