2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C68H60N12O9 — CID 162056614

About 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162056614) has the molecular formula C68H60N12O9 and a molecular weight of 1189.30 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 162056614
• Molecular Formula: C68H60N12O9
• Molecular Weight: 1189.30 g/mol
• Exact Mass: 1188.46
• IUPAC Name: 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCCNC(=O)[C@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCNC(=O)C3CCC(=O)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H30N6O5.C34H30N6O4/c1-21(37-33(43)29-22(2)38-39-19-9-18-35-31(29)39)26-20-24-12-8-11-23(30(24)34(44)40(26)25-13-4-3-5-14-25)10-6-7-17-36-32(42)27-15-16-28(41)45-27;1-21(37-33(43)29-22(2)38-39-18-8-17-35-31(29)39)28-20-24-10-6-9-23(11-7-16-36-32(42)25-14-15-27(41)19-25)30(24)34(44)40(28)26-12-4-3-5-13-26/h3-5,8-9,11-14,18-21,27H,7,15-17H2,1-2H3,(H,36,42)(H,37,43);3-6,8-10,12-13,17-18,20-21,25H,14-16,19H2,1-2H3,(H,36,42)(H,37,43)/t21-,27+;21-,25?/m00/s1
• InChIKey: YZGQZPRHJFTLGE-NWBWIGENSA-N
• XLogP: 7.07
• TPSA: 264.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.30
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162056614) is 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCCNC(=O)[C@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCNC(=O)C3CCC(=O)C3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YZGQZPRHJFTLGE-NWBWIGENSA-N. The full InChI is InChI=1S/C34H30N6O5.C34H30N6O4/c1-21(37-33(43)29-22(2)38-39-19-9-18-35-31(29)39)26-20-24-12-8-11-23(30(24)34(44)40(26)25-13-4-3-5-14-25)10-6-7-17-36-32(42)27-15-16-28(41)45-27;1-21(37-33(43)29-22(2)38-39-18-8-17-35-31(29)39)28-20-24-10-6-9-23(11-7-16-36-32(42)25-14-15-27(41)19-25)30(24)34(44)40(28)26-12-4-3-5-13-26/h3-5,8-9,11-14,18-21,27H,7,15-17H2,1-2H3,(H,36,42)(H,37,43);3-6,8-10,12-13,17-18,20-21,25H,14-16,19H2,1-2H3,(H,36,42)(H,37,43)/t21-,27+;21-,25?/m00/s1.

What are the key properties of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1189.30 g/mol, XLogP of 7.07, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162056614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).