5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C86H78Cl2N16O8S — CID 159108360

IUPAC5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(C4CC4)c(=O)c23)ccn1.Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2n1.Cc1nc(N)c(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28ClN5O4S.C28H26N6O2.C27H24ClN5O2/c1-18(25-16-21-10-8-14-24(32)26(21)31(39)37(25)23-12-5-4-6-13-23)35-30(38)27-19(2)34-29(33)28(36-27)22-11-7-9-20(15-22)17-42(3,40)41;1-16-14-19(10-12-29-16)22-7-4-6-20-15-23(34(21-8-9-21)28(36)25(20)22)17(2)31-27(35)24-18(3)32-33-13-5-11-30-26(24)33;1-15-13-16(2)33-25(29-15)23(18(4)31-33)26(34)30-17(3)22-14-19-9-8-12-21(28)24(19)27(35)32(22)20-10-6-5-7-11-20/h4-16,18H,17H2,1-3H3,(H2,33,34)(H,35,38);4-7,10-15,17,21H,8-9H2,1-3H3,(H,31,35);5-14,17H,1-4H3,(H,30,34)/t18-;2*17-/m000/s1
InChIKeyKEECMGZGZWNTHC-NOAAOBERSA-N
MW1566.65 g/mol
LogP14.68
Rot. Bonds16

About 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159108360) has the molecular formula C86H78Cl2N16O8S and a molecular weight of 1566.65 g/mol. Its IUPAC name is 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159108360
Molecular FormulaC86H78Cl2N16O8S
Molecular Weight1566.65 g/mol
Exact Mass1564.53
IUPAC Name5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(C4CC4)c(=O)c23)ccn1.Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2n1.Cc1nc(N)c(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28ClN5O4S.C28H26N6O2.C27H24ClN5O2/c1-18(25-16-21-10-8-14-24(32)26(21)31(39)37(25)23-12-5-4-6-13-23)35-30(38)27-19(2)34-29(33)28(36-27)22-11-7-9-20(15-22)17-42(3,40)41;1-16-14-19(10-12-29-16)22-7-4-6-20-15-23(34(21-8-9-21)28(36)25(20)22)17(2)31-27(35)24-18(3)32-33-13-5-11-30-26(24)33;1-15-13-16(2)33-25(29-15)23(18(4)31-33)26(34)30-17(3)22-14-19-9-8-12-21(28)24(19)27(35)32(22)20-10-6-5-7-11-20/h4-16,18H,17H2,1-3H3,(H2,33,34)(H,35,38);4-7,10-15,17,21H,8-9H2,1-3H3,(H,31,35);5-14,17H,1-4H3,(H,30,34)/t18-;2*17-/m000/s1
InChIKeyKEECMGZGZWNTHC-NOAAOBERSA-N
XLogP14.68
TPSA312.51 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.65
LogP ≤ 514.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159108360) is 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(C4CC4)c(=O)c23)ccn1.Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2n1.Cc1nc(N)c(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KEECMGZGZWNTHC-NOAAOBERSA-N. The full InChI is InChI=1S/C31H28ClN5O4S.C28H26N6O2.C27H24ClN5O2/c1-18(25-16-21-10-8-14-24(32)26(21)31(39)37(25)23-12-5-4-6-13-23)35-30(38)27-19(2)34-29(33)28(36-27)22-11-7-9-20(15-22)17-42(3,40)41;1-16-14-19(10-12-29-16)22-7-4-6-20-15-23(34(21-8-9-21)28(36)25(20)22)17(2)31-27(35)24-18(3)32-33-13-5-11-30-26(24)33;1-15-13-16(2)33-25(29-15)23(18(4)31-33)26(34)30-17(3)22-14-19-9-8-12-21(28)24(19)27(35)32(22)20-10-6-5-7-11-20/h4-16,18H,17H2,1-3H3,(H2,33,34)(H,35,38);4-7,10-15,17,21H,8-9H2,1-3H3,(H,31,35);5-14,17H,1-4H3,(H,30,34)/t18-;2*17-/m000/s1.
What are the key properties of 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1566.65 g/mol, XLogP of 14.68, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[2-cyclopropyl-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159108360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).