2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate

C80H83ClN10O8 — CID 157111980

IUPAC2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N6O2.C28H32N2O3.C22H23ClN2O3/c1-19(33-28(37)25-26(31)34-35-17-9-16-32-27(25)35)23-18-21-11-8-10-20(14-15-30(2,3)4)24(21)29(38)36(23)22-12-6-5-7-13-22;1-19(29-26(32)33-28(5,6)7)23-18-21-13-11-12-20(16-17-27(2,3)4)24(21)25(31)30(23)22-14-9-8-10-15-22;1-14(24-21(27)28-22(2,3)4)18-13-15-9-8-12-17(23)19(15)20(26)25(18)16-10-6-5-7-11-16/h5-13,16-19H,1-4H3,(H2,31,34)(H,33,37);8-15,18-19H,1-7H3,(H,29,32);5-14H,1-4H3,(H,24,27)/t2*19-;14-/m000/s1
InChIKeyAGYPPNUNOOTQRY-QYCJQMQQSA-N
MW1348.06 g/mol
LogP15.71
Rot. Bonds10

About 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate

2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate (PubChem CID 157111980) has the molecular formula C80H83ClN10O8 and a molecular weight of 1348.06 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate
PubChem CID157111980
Molecular FormulaC80H83ClN10O8
Molecular Weight1348.06 g/mol
Exact Mass1346.61
IUPAC Name2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N6O2.C28H32N2O3.C22H23ClN2O3/c1-19(33-28(37)25-26(31)34-35-17-9-16-32-27(25)35)23-18-21-11-8-10-20(14-15-30(2,3)4)24(21)29(38)36(23)22-12-6-5-7-13-22;1-19(29-26(32)33-28(5,6)7)23-18-21-13-11-12-20(16-17-27(2,3)4)24(21)25(31)30(23)22-14-9-8-10-15-22;1-14(24-21(27)28-22(2,3)4)18-13-15-9-8-12-17(23)19(15)20(26)25(18)16-10-6-5-7-11-16/h5-13,16-19H,1-4H3,(H2,31,34)(H,33,37);8-15,18-19H,1-7H3,(H,29,32);5-14H,1-4H3,(H,24,27)/t2*19-;14-/m000/s1
InChIKeyAGYPPNUNOOTQRY-QYCJQMQQSA-N
XLogP15.71
TPSA227.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.06
LogP ≤ 515.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate with MolForge

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Related Compounds

Eganelisib
CID 91933883
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-Amino-N-[(1S)-1-(1,2-dihydro-8-methyl-1-oxo-2-phenyl-3-isoquinolinyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842032
2-amino-N-[(1S)-1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842123
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
2-amino-N-[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842250
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003503
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003617
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004012
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004016
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004064

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate?
The IUPAC name of 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate (CID 157111980) is 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate?
The InChIKey is AGYPPNUNOOTQRY-QYCJQMQQSA-N. The full InChI is InChI=1S/C30H28N6O2.C28H32N2O3.C22H23ClN2O3/c1-19(33-28(37)25-26(31)34-35-17-9-16-32-27(25)35)23-18-21-11-8-10-20(14-15-30(2,3)4)24(21)29(38)36(23)22-12-6-5-7-13-22;1-19(29-26(32)33-28(5,6)7)23-18-21-13-11-12-20(16-17-27(2,3)4)24(21)25(31)30(23)22-14-9-8-10-15-22;1-14(24-21(27)28-22(2,3)4)18-13-15-9-8-12-17(23)19(15)20(26)25(18)16-10-6-5-7-11-16/h5-13,16-19H,1-4H3,(H2,31,34)(H,33,37);8-15,18-19H,1-7H3,(H,29,32);5-14H,1-4H3,(H,24,27)/t2*19-;14-/m000/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate?
2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate has a molecular weight of 1348.06 g/mol, XLogP of 15.71, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamate;tert-butyl N-[(1S)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 157111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).