N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide

C91H78N18O8 — CID 159842683

About N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide

N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide (PubChem CID 159842683) has the molecular formula C91H78N18O8 and a molecular weight of 1551.74 g/mol. Its IUPAC name is N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
• PubChem CID: 159842683
• Molecular Formula: C91H78N18O8
• Molecular Weight: 1551.74 g/mol
• Exact Mass: 1550.63
• IUPAC Name: N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
• SMILES: C=C(N[C@@H](C)c1cc2cccc(C#CCNC(=O)[C@@H]3CCC(=O)N3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.CC#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.CC(=O)NCC#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C33H29N7O3.C30H26N6O3.C28H23N5O2/c1-21(26-20-36-39-18-8-17-34-31(26)39)37-22(2)28-19-24-10-6-9-23(11-7-16-35-32(42)27-14-15-29(41)38-27)30(24)33(43)40(28)25-12-4-3-5-13-25;1-19(33-29(38)26-20(2)34-35-17-9-16-32-28(26)35)25-18-23-11-7-10-22(12-8-15-31-21(3)37)27(23)30(39)36(25)24-13-5-4-6-14-24;1-4-10-20-11-8-12-21-17-23(33(28(35)25(20)21)22-13-6-5-7-14-22)18(2)30-27(34)24-19(3)31-32-16-9-15-29-26(24)32/h3-6,8-10,12-13,17-20,22,27,37H,1,14-16H2,2H3,(H,35,42)(H,38,41);4-7,9-11,13-14,16-19H,15H2,1-3H3,(H,31,37)(H,33,38);5-9,11-18H,1-3H3,(H,30,34)/t22-,27-;19-;18-/m000/s1
• InChIKey: NOWNTMRTEHMXQR-SDWKCHKLSA-N
• XLogP: 10.63
• TPSA: 314.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.74
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide (CID 159842683) is N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide is C=C(N[C@@H](C)c1cc2cccc(C#CCNC(=O)[C@@H]3CCC(=O)N3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.CC#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.CC(=O)NCC#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?

The InChIKey is NOWNTMRTEHMXQR-SDWKCHKLSA-N. The full InChI is InChI=1S/C33H29N7O3.C30H26N6O3.C28H23N5O2/c1-21(26-20-36-39-18-8-17-34-31(26)39)37-22(2)28-19-24-10-6-9-23(11-7-16-35-32(42)27-14-15-29(41)38-27)30(24)33(43)40(28)25-12-4-3-5-13-25;1-19(33-29(38)26-20(2)34-35-17-9-16-32-28(26)35)25-18-23-11-7-10-22(12-8-15-31-21(3)37)27(23)30(39)36(25)24-13-5-4-6-14-24;1-4-10-20-11-8-12-21-17-23(33(28(35)25(20)21)22-13-6-5-7-14-22)18(2)30-27(34)24-19(3)31-32-16-9-15-29-26(24)32/h3-6,8-10,12-13,17-20,22,27,37H,1,14-16H2,2H3,(H,35,42)(H,38,41);4-7,9-11,13-14,16-19H,15H2,1-3H3,(H,31,37)(H,33,38);5-9,11-18H,1-3H3,(H,30,34)/t22-,27-;19-;18-/m000/s1.

What are the key properties of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?

N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 1551.74 g/mol, XLogP of 10.63, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(2S)-5-oxo-N-[3-[1-oxo-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-8-yl]prop-2-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159842683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).