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

C88H80ClN15O9S — CID 159068937

IUPACN-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C.Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5ccc(C)nc45)n(-c4ccccc4)c(=O)c23)ccn1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C3CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H28N6O2.C28H27ClN4O5S.C28H25N5O2/c1-19-14-16-37-30(34-19)28(22(4)36-37)31(39)35-21(3)27-18-24-9-8-12-26(23-13-15-33-20(2)17-23)29(24)32(40)38(27)25-10-6-5-7-11-25;1-16(34)11-22-26(32-23(14-30-22)19-8-5-7-18(12-19)15-39(4,37)38)27(35)31-17(2)24-13-20-9-6-10-21(29)25(20)28(36)33(24)3;1-17(30-27(34)24-18(2)31-32-15-7-14-29-26(24)32)23-16-20-8-6-11-22(19-12-13-19)25(20)28(35)33(23)21-9-4-3-5-10-21/h5-18,21H,1-4H3,(H,35,39);5-10,12-14,17H,11,15H2,1-4H3,(H,31,35);3-11,14-17,19H,12-13H2,1-2H3,(H,30,34)/t21-;2*17-/m000/s1
InChIKeyJZKBUTZXYFUJMM-RHUALOOHSA-N
MW1559.22 g/mol
LogP14.04
Rot. Bonds18

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

N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159068937) has the molecular formula C88H80ClN15O9S and a molecular weight of 1559.22 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159068937
Molecular FormulaC88H80ClN15O9S
Molecular Weight1559.22 g/mol
Exact Mass1557.57
IUPAC NameN-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C.Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5ccc(C)nc45)n(-c4ccccc4)c(=O)c23)ccn1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C3CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H28N6O2.C28H27ClN4O5S.C28H25N5O2/c1-19-14-16-37-30(34-19)28(22(4)36-37)31(39)35-21(3)27-18-24-9-8-12-26(23-13-15-33-20(2)17-23)29(24)32(40)38(27)25-10-6-5-7-11-25;1-16(34)11-22-26(32-23(14-30-22)19-8-5-7-18(12-19)15-39(4,37)38)27(35)31-17(2)24-13-20-9-6-10-21(29)25(20)28(36)33(24)3;1-17(30-27(34)24-18(2)31-32-15-7-14-29-26(24)32)23-16-20-8-6-11-22(19-12-13-19)25(20)28(35)33(23)21-9-4-3-5-10-21/h5-18,21H,1-4H3,(H,35,39);5-10,12-14,17H,11,15H2,1-4H3,(H,31,35);3-11,14-17,19H,12-13H2,1-2H3,(H,30,34)/t21-;2*17-/m000/s1
InChIKeyJZKBUTZXYFUJMM-RHUALOOHSA-N
XLogP14.04
TPSA303.56 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.22
LogP ≤ 514.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159068937) is N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C.Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5ccc(C)nc45)n(-c4ccccc4)c(=O)c23)ccn1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C3CC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JZKBUTZXYFUJMM-RHUALOOHSA-N. The full InChI is InChI=1S/C32H28N6O2.C28H27ClN4O5S.C28H25N5O2/c1-19-14-16-37-30(34-19)28(22(4)36-37)31(39)35-21(3)27-18-24-9-8-12-26(23-13-15-33-20(2)17-23)29(24)32(40)38(27)25-10-6-5-7-11-25;1-16(34)11-22-26(32-23(14-30-22)19-8-5-7-18(12-19)15-39(4,37)38)27(35)31-17(2)24-13-20-9-6-10-21(29)25(20)28(36)33(24)3;1-17(30-27(34)24-18(2)31-32-15-7-14-29-26(24)32)23-16-20-8-6-11-22(19-12-13-19)25(20)28(35)33(23)21-9-4-3-5-10-21/h5-18,21H,1-4H3,(H,35,39);5-10,12-14,17H,11,15H2,1-4H3,(H,31,35);3-11,14-17,19H,12-13H2,1-2H3,(H,30,34)/t21-;2*17-/m000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1559.22 g/mol, XLogP of 14.04, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(methylsulfonylmethyl)phenyl]-3-(2-oxopropyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159068937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).