N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)

C111H90Cl3N19O13S3 — CID 160711658

IUPACN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)
SMILESCc1cccc(-c2ccn3nc(C)c(C(=O)N[C@@H](C)c4cc5cccc(Cl)c5c(=O)n4-c4ccccc4)c3n2)c1.Cc1nc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cs1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1.O=S=O.O=S=O
InChIInChI=1S/C32H26ClN5O2.C27H22ClN5O2S.C27H21ClN4O2.C25H21N5O3.2O2S/c1-19-9-7-10-22(17-19)26-15-16-37-30(35-26)28(21(3)36-37)31(39)34-20(2)27-18-23-11-8-14-25(33)29(23)32(40)38(27)24-12-5-4-6-13-24;1-15(30-26(34)25-16(2)29-13-21(32-25)22-14-36-17(3)31-22)23-12-18-8-7-11-20(28)24(18)27(35)33(23)19-9-5-4-6-10-19;1-16(31-26(33)23-17(2)30-15-19-9-7-13-29-25(19)23)22-14-18-8-6-12-21(28)24(18)27(34)32(22)20-10-4-3-5-11-20;1-15(27-24(32)21-16(2)28-29-13-7-12-26-23(21)29)19-14-17-8-6-11-20(31)22(17)25(33)30(19)18-9-4-3-5-10-18;2*1-3-2/h4-18,20H,1-3H3,(H,34,39);4-15H,1-3H3,(H,30,34);3-16H,1-2H3,(H,31,33);3-15,31H,1-2H3,(H,27,32);;/t20-;15-;16-;15-;;/m0000../s1
InChIKeyRRYBKQBANUOJGN-DKELFODISA-N
MW2100.62 g/mol
LogP19.71
Rot. Bonds18

About N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) (PubChem CID 160711658) has the molecular formula C111H90Cl3N19O13S3 and a molecular weight of 2100.62 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide).

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)
PubChem CID160711658
Molecular FormulaC111H90Cl3N19O13S3
Molecular Weight2100.62 g/mol
Exact Mass2097.52
IUPAC NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)
SMILESCc1cccc(-c2ccn3nc(C)c(C(=O)N[C@@H](C)c4cc5cccc(Cl)c5c(=O)n4-c4ccccc4)c3n2)c1.Cc1nc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cs1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1.O=S=O.O=S=O
InChIInChI=1S/C32H26ClN5O2.C27H22ClN5O2S.C27H21ClN4O2.C25H21N5O3.2O2S/c1-19-9-7-10-22(17-19)26-15-16-37-30(35-26)28(21(3)36-37)31(39)34-20(2)27-18-23-11-8-14-25(33)29(23)32(40)38(27)24-12-5-4-6-13-24;1-15(30-26(34)25-16(2)29-13-21(32-25)22-14-36-17(3)31-22)23-12-18-8-7-11-20(28)24(18)27(35)33(23)19-9-5-4-6-10-19;1-16(31-26(33)23-17(2)30-15-19-9-7-13-29-25(19)23)22-14-18-8-6-12-21(28)24(18)27(34)32(22)20-10-4-3-5-11-20;1-15(27-24(32)21-16(2)28-29-13-7-12-26-23(21)29)19-14-17-8-6-11-20(31)22(17)25(33)30(19)18-9-4-3-5-10-18;2*1-3-2/h4-18,20H,1-3H3,(H,34,39);4-15H,1-3H3,(H,30,34);3-16H,1-2H3,(H,31,33);3-15,31H,1-2H3,(H,27,32);;/t20-;15-;16-;15-;;/m0000../s1
InChIKeyRRYBKQBANUOJGN-DKELFODISA-N
XLogP19.71
TPSA417.74 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.62
LogP ≤ 519.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)?
The IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) (CID 160711658) is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide).
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) is Cc1cccc(-c2ccn3nc(C)c(C(=O)N[C@@H](C)c4cc5cccc(Cl)c5c(=O)n4-c4ccccc4)c3n2)c1.Cc1nc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cs1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1.O=S=O.O=S=O.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)?
The InChIKey is RRYBKQBANUOJGN-DKELFODISA-N. The full InChI is InChI=1S/C32H26ClN5O2.C27H22ClN5O2S.C27H21ClN4O2.C25H21N5O3.2O2S/c1-19-9-7-10-22(17-19)26-15-16-37-30(35-26)28(21(3)36-37)31(39)34-20(2)27-18-23-11-8-14-25(33)29(23)32(40)38(27)24-12-5-4-6-13-24;1-15(30-26(34)25-16(2)29-13-21(32-25)22-14-36-17(3)31-22)23-12-18-8-7-11-20(28)24(18)27(35)33(23)19-9-5-4-6-10-19;1-16(31-26(33)23-17(2)30-15-19-9-7-13-29-25(19)23)22-14-18-8-6-12-21(28)24(18)27(34)32(22)20-10-4-3-5-11-20;1-15(27-24(32)21-16(2)28-29-13-7-12-26-23(21)29)19-14-17-8-6-11-20(31)22(17)25(33)30(19)18-9-4-3-5-10-18;2*1-3-2/h4-18,20H,1-3H3,(H,34,39);4-15H,1-3H3,(H,30,34);3-16H,1-2H3,(H,31,33);3-15,31H,1-2H3,(H,27,32);;/t20-;15-;16-;15-;;/m0000../s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide)?
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) has a molecular weight of 2100.62 g/mol, XLogP of 19.71, 18 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-(8-hydroxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(sulfur dioxide) is sourced from PubChem (CID 160711658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).