2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H27N5O2 — CID 118032331

About 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032331) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032331
• Molecular Formula: C33H27N5O2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(/C=C/c3ccccc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H27N5O2/c1-22(35-32(39)29-23(2)36-37-20-10-19-34-31(29)37)28-21-26-14-9-13-25(18-17-24-11-5-3-6-12-24)30(26)33(40)38(28)27-15-7-4-8-16-27/h3-22H,1-2H3,(H,35,39)/b18-17+/t22-/m1/s1
• InChIKey: SMKRTRQZDBEMDU-CRGRJFMMSA-N
• XLogP: 6.00
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032331) is 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(/C=C/c3ccccc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SMKRTRQZDBEMDU-CRGRJFMMSA-N. The full InChI is InChI=1S/C33H27N5O2/c1-22(35-32(39)29-23(2)36-37-20-10-19-34-31(29)37)28-21-26-14-9-13-25(18-17-24-11-5-3-6-12-24)30(26)33(40)38(28)27-15-7-4-8-16-27/h3-22H,1-2H3,(H,35,39)/b18-17+/t22-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).