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

C34H29N7O5 — CID 123445053

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

2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123445053) has the molecular formula C34H29N7O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123445053
• Molecular Formula: C34H29N7O5
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.22
• IUPAC Name: 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CCNC(=O)C3CC(=O)CC(=O)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H29N7O5/c1-20(38-33(45)29-30(35)39-40-15-7-14-36-31(29)40)27-18-22-9-5-8-21(28(22)34(46)41(27)24-11-3-2-4-12-24)10-6-13-37-32(44)23-16-25(42)19-26(43)17-23/h2-5,7-9,11-12,14-15,18,20,23H,13,16-17,19H2,1H3,(H2,35,39)(H,37,44)(H,38,45)
• InChIKey: ATXDRHAIXSIQND-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 170.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123445053) is 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CCNC(=O)C3CC(=O)CC(=O)C3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is ATXDRHAIXSIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O5/c1-20(38-33(45)29-30(35)39-40-15-7-14-36-31(29)40)27-18-22-9-5-8-21(28(22)34(46)41(27)24-11-3-2-4-12-24)10-6-13-37-32(44)23-16-25(42)19-26(43)17-23/h2-5,7-9,11-12,14-15,18,20,23H,13,16-17,19H2,1H3,(H2,35,39)(H,37,44)(H,38,45).

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

2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 615.65 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123445053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).