N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide

C90H78Cl3N15O11S2 — CID 159377980

IUPACN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc(OC(C)C)cc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(S(N)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H29ClN4O3.C30H26ClN5O4S.C28H23ClN6O4S/c1-19(2)40-25-15-13-22(14-16-25)27-18-34-21(4)30(36-27)31(38)35-20(3)28-17-23-9-8-12-26(33)29(23)32(39)37(28)24-10-6-5-7-11-24;1-18(26-13-21-8-7-11-24(31)27(21)30(38)36(26)23-9-5-4-6-10-23)34-29(37)28-19(2)33-16-25(35-28)22-12-20(14-32-15-22)17-41(3,39)40;1-16(24-12-18-7-6-10-22(29)25(18)28(37)35(24)20-8-4-3-5-9-20)33-27(36)26-17(2)32-15-23(34-26)19-11-21(14-31-13-19)40(30,38)39/h5-20H,1-4H3,(H,35,38);4-16,18H,17H2,1-3H3,(H,34,37);3-16H,1-2H3,(H,33,36)(H2,30,38,39)/t20-;18-;16-/m000/s1
InChIKeyLKOCZOIIQFAELL-KRMFJOOXSA-N
MW1716.20 g/mol
LogP15.47
Rot. Bonds20

About N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 159377980) has the molecular formula C90H78Cl3N15O11S2 and a molecular weight of 1716.20 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide
PubChem CID159377980
Molecular FormulaC90H78Cl3N15O11S2
Molecular Weight1716.20 g/mol
Exact Mass1713.45
IUPAC NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc(OC(C)C)cc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(S(N)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H29ClN4O3.C30H26ClN5O4S.C28H23ClN6O4S/c1-19(2)40-25-15-13-22(14-16-25)27-18-34-21(4)30(36-27)31(38)35-20(3)28-17-23-9-8-12-26(33)29(23)32(39)37(28)24-10-6-5-7-11-24;1-18(26-13-21-8-7-11-24(31)27(21)30(38)36(26)23-9-5-4-6-10-23)34-29(37)28-19(2)33-16-25(35-28)22-12-20(14-32-15-22)17-41(3,39)40;1-16(24-12-18-7-6-10-22(29)25(18)28(37)35(24)20-8-4-3-5-9-20)33-27(36)26-17(2)32-15-23(34-26)19-11-21(14-31-13-19)40(30,38)39/h5-20H,1-4H3,(H,35,38);4-16,18H,17H2,1-3H3,(H,34,37);3-16H,1-2H3,(H,33,36)(H2,30,38,39)/t20-;18-;16-/m000/s1
InChIKeyLKOCZOIIQFAELL-KRMFJOOXSA-N
XLogP15.47
TPSA359.95 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms121
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.20
LogP ≤ 515.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide 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]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide (CID 159377980) is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide is Cc1ncc(-c2ccc(OC(C)C)cc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(S(N)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is LKOCZOIIQFAELL-KRMFJOOXSA-N. The full InChI is InChI=1S/C32H29ClN4O3.C30H26ClN5O4S.C28H23ClN6O4S/c1-19(2)40-25-15-13-22(14-16-25)27-18-34-21(4)30(36-27)31(38)35-20(3)28-17-23-9-8-12-26(33)29(23)32(39)37(28)24-10-6-5-7-11-24;1-18(26-13-21-8-7-11-24(31)27(21)30(38)36(26)23-9-5-4-6-10-23)34-29(37)28-19(2)33-16-25(35-28)22-12-20(14-32-15-22)17-41(3,39)40;1-16(24-12-18-7-6-10-22(29)25(18)28(37)35(24)20-8-4-3-5-9-20)33-27(36)26-17(2)32-15-23(34-26)19-11-21(14-31-13-19)40(30,38)39/h5-20H,1-4H3,(H,35,38);4-16,18H,17H2,1-3H3,(H,34,37);3-16H,1-2H3,(H,33,36)(H2,30,38,39)/t20-;18-;16-/m000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide?
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 1716.20 g/mol, XLogP of 15.47, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159377980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).