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

C116H104ClFN20O11S — CID 157486625

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

N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 157486625) has the molecular formula C116H104ClFN20O11S and a molecular weight of 2040.75 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
• PubChem CID: 157486625
• Molecular Formula: C116H104ClFN20O11S
• Molecular Weight: 2040.75 g/mol
• Exact Mass: 2038.76
• IUPAC Name: N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
• SMILES: Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4cccc(F)c4)c(=O)c23)ccn1.Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCOCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25FN6O2.C31H29N5O3.C28H27ClN4O4S.C26H23N5O2/c1-18-15-21(11-13-33-18)25-10-4-7-22-16-26(38(31(40)28(22)25)24-9-5-8-23(32)17-24)19(2)35-30(39)27-20(3)36-37-14-6-12-34-29(27)37;1-20(34-30(37)27-21(2)33-19-23-9-7-13-32-29(23)27)26-18-22-8-6-12-25(35-14-16-39-17-15-35)28(22)31(38)36(26)24-10-4-3-5-11-24;1-16(24-13-20-8-5-9-22(29)25(20)28(35)33(24)21-10-11-21)31-27(34)26-17(2)30-14-23(32-26)19-7-4-6-18(12-19)15-38(3,36)37;1-16-9-7-10-19-15-21(31(26(33)22(16)19)20-11-5-4-6-12-20)17(2)28-25(32)23-18(3)29-30-14-8-13-27-24(23)30/h4-17,19H,1-3H3,(H,35,39);3-13,18-20H,14-17H2,1-2H3,(H,34,37);4-9,12-14,16,21H,10-11,15H2,1-3H3,(H,31,34);4-15,17H,1-3H3,(H,28,32)/t19-;20-;16-;17-/m0000/s1
• InChIKey: BWUDIZUXBYFHPY-CAYPWKEBSA-N
• XLogP: 18.84
• TPSA: 375.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.75
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?

The IUPAC name of N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide (CID 157486625) is N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide is Cc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4cccc(F)c4)c(=O)c23)ccn1.Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCOCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?

The InChIKey is BWUDIZUXBYFHPY-CAYPWKEBSA-N. The full InChI is InChI=1S/C31H25FN6O2.C31H29N5O3.C28H27ClN4O4S.C26H23N5O2/c1-18-15-21(11-13-33-18)25-10-4-7-22-16-26(38(31(40)28(22)25)24-9-5-8-23(32)17-24)19(2)35-30(39)27-20(3)36-37-14-6-12-34-29(27)37;1-20(34-30(37)27-21(2)33-19-23-9-7-13-32-29(23)27)26-18-22-8-6-12-25(35-14-16-39-17-15-35)28(22)31(38)36(26)24-10-4-3-5-11-24;1-16(24-13-20-8-5-9-22(29)25(20)28(35)33(24)21-10-11-21)31-27(34)26-17(2)30-14-23(32-26)19-7-4-6-18(12-19)15-38(3,36)37;1-16-9-7-10-19-15-21(31(26(33)22(16)19)20-11-5-4-6-12-20)17(2)28-25(32)23-18(3)29-30-14-8-13-27-24(23)30/h4-17,19H,1-3H3,(H,35,39);3-13,18-20H,14-17H2,1-2H3,(H,34,37);4-9,12-14,16,21H,10-11,15H2,1-3H3,(H,31,34);4-15,17H,1-3H3,(H,28,32)/t19-;20-;16-;17-/m0000/s1.

What are the key properties of N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?

N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 2040.75 g/mol, XLogP of 18.84, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]-3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazine-2-carboxamide;N-[(1S)-1-[2-(3-fluorophenyl)-8-(2-methyl-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 157486625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).