N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide

C98H90Cl3N15O11S2 — CID 158824819

IUPACN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc(OC(C)C)nc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)CC3CC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H33ClN6O4S.C33H29ClN4O4S.C31H28ClN5O3/c1-22(30-20-25-10-8-14-28(35)31(25)34(43)41(30)26-11-5-4-6-12-26)37-33(42)32-23(2)36-21-29(38-32)24-9-7-13-27(19-24)46(44,45)40-17-15-39(3)16-18-40;1-20(29-17-24-9-7-13-27(34)30(24)33(40)38(29)25-10-4-3-5-11-25)36-32(39)31-21(2)35-18-28(37-31)23-8-6-12-26(16-23)43(41,42)19-22-14-15-22;1-18(2)40-27-14-13-22(16-34-27)25-17-33-20(4)29(36-25)30(38)35-19(3)26-15-21-9-8-12-24(32)28(21)31(39)37(26)23-10-6-5-7-11-23/h4-14,19-22H,15-18H2,1-3H3,(H,37,42);3-13,16-18,20,22H,14-15,19H2,1-2H3,(H,36,39);5-19H,1-4H3,(H,35,38)/t22-;20-;19-/m000/s1
InChIKeyIWIBVQNXYINTIJ-KOXHPIESSA-N
MW1824.38 g/mol
LogP17.00
Rot. Bonds22

About N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 158824819) has the molecular formula C98H90Cl3N15O11S2 and a molecular weight of 1824.38 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide
PubChem CID158824819
Molecular FormulaC98H90Cl3N15O11S2
Molecular Weight1824.38 g/mol
Exact Mass1821.55
IUPAC NameN-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc(OC(C)C)nc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)CC3CC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H33ClN6O4S.C33H29ClN4O4S.C31H28ClN5O3/c1-22(30-20-25-10-8-14-28(35)31(25)34(43)41(30)26-11-5-4-6-12-26)37-33(42)32-23(2)36-21-29(38-32)24-9-7-13-27(19-24)46(44,45)40-17-15-39(3)16-18-40;1-20(29-17-24-9-7-13-27(34)30(24)33(40)38(29)25-10-4-3-5-11-25)36-32(39)31-21(2)35-18-28(37-31)23-8-6-12-26(16-23)43(41,42)19-22-14-15-22;1-18(2)40-27-14-13-22(16-34-27)25-17-33-20(4)29(36-25)30(38)35-19(3)26-15-21-9-8-12-24(32)28(21)31(39)37(26)23-10-6-5-7-11-23/h4-14,19-22H,15-18H2,1-3H3,(H,37,42);3-13,16-18,20,22H,14-15,19H2,1-2H3,(H,36,39);5-19H,1-4H3,(H,35,38)/t22-;20-;19-/m000/s1
InChIKeyIWIBVQNXYINTIJ-KOXHPIESSA-N
XLogP17.00
TPSA327.52 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.38
LogP ≤ 517.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-chloro-4-propan-2-yloxyphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3,6-dimethylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(dimethylsulfamoyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 157116851
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[4-(methanesulfonamido)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide
CID 157402573
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-chloro-4-propan-2-yloxyphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3,6-dimethylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 158583169
1-[3-amino-6-(2-chloro-5-ethoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(3-methylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 158884067
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
2-N-benzyl-5-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-2,5-dicarboxamide;2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide;5-N-(4-chloro-3-pyridin-2-ylphenyl)-2-N-(6-methoxy-3-pyridinyl)pyridine-2,5-dicarboxamide
CID 159538500
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-hydroxyphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-methylphenyl)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
CID 161233049

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide (CID 158824819) is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide is Cc1ncc(-c2ccc(OC(C)C)nc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)CC3CC3)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cccc(S(=O)(=O)N3CCN(C)CC3)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-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is IWIBVQNXYINTIJ-KOXHPIESSA-N. The full InChI is InChI=1S/C34H33ClN6O4S.C33H29ClN4O4S.C31H28ClN5O3/c1-22(30-20-25-10-8-14-28(35)31(25)34(43)41(30)26-11-5-4-6-12-26)37-33(42)32-23(2)36-21-29(38-32)24-9-7-13-27(19-24)46(44,45)40-17-15-39(3)16-18-40;1-20(29-17-24-9-7-13-27(34)30(24)33(40)38(29)25-10-4-3-5-11-25)36-32(39)31-21(2)35-18-28(37-31)23-8-6-12-26(16-23)43(41,42)19-22-14-15-22;1-18(2)40-27-14-13-22(16-34-27)25-17-33-20(4)29(36-25)30(38)35-19(3)26-15-21-9-8-12-24(32)28(21)31(39)37(26)23-10-6-5-7-11-23/h4-14,19-22H,15-18H2,1-3H3,(H,37,42);3-13,16-18,20,22H,14-15,19H2,1-2H3,(H,36,39);5-19H,1-4H3,(H,35,38)/t22-;20-;19-/m000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide?
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 1824.38 g/mol, XLogP of 17.00, 22 rotatable bonds, 3 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]-6-[3-(cyclopropylmethylsulfonyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(6-propan-2-yloxy-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 158824819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).