N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide

C94H81Cl3FN13O9S — CID 159203181

IUPACN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1C.Cc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1F.Cc1ncc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H30ClN5O5S.C31H27ClN4O2.C30H24ClFN4O2/c1-21(29-19-24-9-7-13-27(34)30(24)33(41)39(29)25-10-4-3-5-11-25)36-32(40)31-22(2)35-20-28(37-31)23-8-6-12-26(18-23)45(42,43)38-14-16-44-17-15-38;1-18-13-14-22(15-19(18)2)26-17-33-21(4)29(35-26)30(37)34-20(3)27-16-23-9-8-12-25(32)28(23)31(38)36(27)24-10-6-5-7-11-24;1-17-12-13-20(14-24(17)32)25-16-33-19(3)28(35-25)29(37)34-18(2)26-15-21-8-7-11-23(31)27(21)30(38)36(26)22-9-5-4-6-10-22/h3-13,18-21H,14-17H2,1-2H3,(H,36,40);5-17,20H,1-4H3,(H,34,37);4-16,18H,1-3H3,(H,34,37)/t21-;20-;18-/m000/s1
InChIKeyKPNXHFAPODOURU-UFIXOOAMSA-N
MW1694.19 g/mol
LogP17.79
Rot. Bonds17

About N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide (PubChem CID 159203181) has the molecular formula C94H81Cl3FN13O9S and a molecular weight of 1694.19 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide
PubChem CID159203181
Molecular FormulaC94H81Cl3FN13O9S
Molecular Weight1694.19 g/mol
Exact Mass1691.51
IUPAC NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1C.Cc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1F.Cc1ncc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H30ClN5O5S.C31H27ClN4O2.C30H24ClFN4O2/c1-21(29-19-24-9-7-13-27(34)30(24)33(41)39(29)25-10-4-3-5-11-25)36-32(40)31-22(2)35-20-28(37-31)23-8-6-12-26(18-23)45(42,43)38-14-16-44-17-15-38;1-18-13-14-22(15-19(18)2)26-17-33-21(4)29(35-26)30(37)34-20(3)27-16-23-9-8-12-25(32)28(23)31(38)36(27)24-10-6-5-7-11-24;1-17-12-13-20(14-24(17)32)25-16-33-19(3)28(35-25)29(37)34-18(2)26-15-21-8-7-11-23(31)27(21)30(38)36(26)22-9-5-4-6-10-22/h3-13,18-21H,14-17H2,1-2H3,(H,36,40);5-17,20H,1-4H3,(H,34,37);4-16,18H,1-3H3,(H,34,37)/t21-;20-;18-/m000/s1
InChIKeyKPNXHFAPODOURU-UFIXOOAMSA-N
XLogP17.79
TPSA277.25 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.19
LogP ≤ 517.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

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CID 123317730
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CID 123958544
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3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
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CID 78060313
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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]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide (CID 159203181) is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide is Cc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1C.Cc1ccc(-c2cnc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)n2)cc1F.Cc1ncc(-c2cccc(S(=O)(=O)N3CCOCC3)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]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide?
The InChIKey is KPNXHFAPODOURU-UFIXOOAMSA-N. The full InChI is InChI=1S/C33H30ClN5O5S.C31H27ClN4O2.C30H24ClFN4O2/c1-21(29-19-24-9-7-13-27(34)30(24)33(41)39(29)25-10-4-3-5-11-25)36-32(40)31-22(2)35-20-28(37-31)23-8-6-12-26(18-23)45(42,43)38-14-16-44-17-15-38;1-18-13-14-22(15-19(18)2)26-17-33-21(4)29(35-26)30(37)34-20(3)27-16-23-9-8-12-25(32)28(23)31(38)36(27)24-10-6-5-7-11-24;1-17-12-13-20(14-24(17)32)25-16-33-19(3)28(35-25)29(37)34-18(2)26-15-21-8-7-11-23(31)27(21)30(38)36(26)22-9-5-4-6-10-22/h3-13,18-21H,14-17H2,1-2H3,(H,36,40);5-17,20H,1-4H3,(H,34,37);4-16,18H,1-3H3,(H,34,37)/t21-;20-;18-/m000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide?
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide has a molecular weight of 1694.19 g/mol, XLogP of 17.79, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3,4-dimethylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-fluoro-4-methylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-morpholin-4-ylsulfonylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159203181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).