3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one

C89H72N18O5S — CID 158868590

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(N)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H23N7O.C30H25N5O.C29H24N6O3S/c1-18(35-29-25(31-3)17-33-19(2)36-29)26-15-20-8-7-11-24(22-14-21-12-13-32-28(21)34-16-22)27(20)30(38)37(26)23-9-5-4-6-10-23;1-19-10-8-11-22(16-19)25-15-9-12-23-17-27(20(2)33-29-26(31-4)18-32-21(3)34-29)35(30(36)28(23)25)24-13-6-5-7-14-24;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-23(15-13-20)39(30,37)38)27(21)29(36)35(26)22-9-5-4-6-10-22/h4-18H,1-2H3,(H,32,34)(H,33,35,36);5-18,20H,1-3H3,(H,32,33,34);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;20-;18-/m000/s1
InChIKeyJBOCZVWXOSVGHJ-KXFFEVIPSA-N
MW1505.74 g/mol
LogP18.27
Rot. Bonds16

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one (PubChem CID 158868590) has the molecular formula C89H72N18O5S and a molecular weight of 1505.74 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
PubChem CID158868590
Molecular FormulaC89H72N18O5S
Molecular Weight1505.74 g/mol
Exact Mass1504.57
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(N)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H23N7O.C30H25N5O.C29H24N6O3S/c1-18(35-29-25(31-3)17-33-19(2)36-29)26-15-20-8-7-11-24(22-14-21-12-13-32-28(21)34-16-22)27(20)30(38)37(26)23-9-5-4-6-10-23;1-19-10-8-11-22(16-19)25-15-9-12-23-17-27(20(2)33-29-26(31-4)18-32-21(3)34-29)35(30(36)28(23)25)24-13-6-5-7-14-24;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-23(15-13-20)39(30,37)38)27(21)29(36)35(26)22-9-5-4-6-10-22/h4-18H,1-2H3,(H,32,34)(H,33,35,36);5-18,20H,1-3H3,(H,32,33,34);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;20-;18-/m000/s1
InChIKeyJBOCZVWXOSVGHJ-KXFFEVIPSA-N
XLogP18.27
TPSA281.35 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.74
LogP ≤ 518.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one with MolForge

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Related Compounds

5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-5-methyl-4-(phenylcarbamoyl)phenyl]disulfanyl]-2-methyl-N-phenyl-benzamide
CID 486166
2-({2-{[1-(N,N-dimethylglycyl)-6-methyl-1,2,3,4-tetrahydro-7-quinolinyl]amino}-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluoro-N-methylbenzamide
CID 59441868
2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276015
2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047100
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 123169199
tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
CID 135145558
[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145634
[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145705
tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
CID 135155907
3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135169341
3-[(1S)-1-[(6-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;methane
CID 161674083
5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 154872773

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one (CID 158868590) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(N)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?
The InChIKey is JBOCZVWXOSVGHJ-KXFFEVIPSA-N. The full InChI is InChI=1S/C30H23N7O.C30H25N5O.C29H24N6O3S/c1-18(35-29-25(31-3)17-33-19(2)36-29)26-15-20-8-7-11-24(22-14-21-12-13-32-28(21)34-16-22)27(20)30(38)37(26)23-9-5-4-6-10-23;1-19-10-8-11-22(16-19)25-15-9-12-23-17-27(20(2)33-29-26(31-4)18-32-21(3)34-29)35(30(36)28(23)25)24-13-6-5-7-14-24;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-23(15-13-20)39(30,37)38)27(21)29(36)35(26)22-9-5-4-6-10-22/h4-18H,1-2H3,(H,32,34)(H,33,35,36);5-18,20H,1-3H3,(H,32,33,34);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;20-;18-/m000/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one has a molecular weight of 1505.74 g/mol, XLogP of 18.27, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylphenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one is sourced from PubChem (CID 158868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).