N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H30N8O3 — CID 118441698

About N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118441698) has the molecular formula C34H30N8O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118441698
• Molecular Formula: C34H30N8O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3C(=O)C(C)N)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H30N8O3/c1-20(35)31(43)30-25(19-37-40(30)4)15-14-23-10-8-11-24-18-27(42(34(45)29(23)24)26-12-6-5-7-13-26)21(2)38-33(44)28-22(3)39-41-17-9-16-36-32(28)41/h5-13,16-21H,35H2,1-4H3,(H,38,44)/t20?,21-/m0/s1
• InChIKey: KDTJTEQDLJAZRY-LBAQZLPGSA-N
• XLogP: 3.50
• TPSA: 142.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118441698) is N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3C(=O)C(C)N)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KDTJTEQDLJAZRY-LBAQZLPGSA-N. The full InChI is InChI=1S/C34H30N8O3/c1-20(35)31(43)30-25(19-37-40(30)4)15-14-23-10-8-11-24-18-27(42(34(45)29(23)24)26-12-6-5-7-13-26)21(2)38-33(44)28-22(3)39-41-17-9-16-36-32(28)41/h5-13,16-21H,35H2,1-4H3,(H,38,44)/t20?,21-/m0/s1.

What are the key properties of N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118441698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).