3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C124H116N30O10 — CID 161186234

IUPAC3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(C)c1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)ccn1C.CC1=CCN=C1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.C[C@@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.C[C@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C23H21N5O2.C22H17N5O2.C22H23N5O.2C19H19N5O2.C19H17N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-12(2)21-16(4-5-27(21)3)13-6-14-9-20(25-11-18(14)19(24)8-13)26-22(28)17-7-15(17)10-23;2*1-10-2-3-24(19(10)26)13-4-11-6-17(22-9-15(11)16(21)7-13)23-18(25)14-5-12(14)8-20;1-10-2-3-22-18(10)12-4-11-7-17(23-9-15(11)16(21)6-12)24-19(25)14-5-13(14)8-20/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);4-6,8-9,11-12,15,17H,7,24H2,1-3H3,(H,25,26,28);2*4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,25);2,4,6-7,9,13-14H,3,5,21H2,1H3,(H,23,24,25)/t16-,18+;14-,16+;15-,17+;10-,12+,14-;10-,12-,14+;13-,14+/m100010/s1
InChIKeyUTCQAANCFBGIRS-DFIGHFNRSA-N
MW2186.49 g/mol
LogP17.67
Rot. Bonds20

About 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 161186234) has the molecular formula C124H116N30O10 and a molecular weight of 2186.49 g/mol. Its IUPAC name is 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID161186234
Molecular FormulaC124H116N30O10
Molecular Weight2186.49 g/mol
Exact Mass2184.95
IUPAC Name3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(C)c1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)ccn1C.CC1=CCN=C1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.C[C@@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.C[C@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C23H21N5O2.C22H17N5O2.C22H23N5O.2C19H19N5O2.C19H17N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-12(2)21-16(4-5-27(21)3)13-6-14-9-20(25-11-18(14)19(24)8-13)26-22(28)17-7-15(17)10-23;2*1-10-2-3-24(19(10)26)13-4-11-6-17(22-9-15(11)16(21)7-13)23-18(25)14-5-12(14)8-20;1-10-2-3-22-18(10)12-4-11-7-17(23-9-15(11)16(21)6-12)24-19(25)14-5-13(14)8-20/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);4-6,8-9,11-12,15,17H,7,24H2,1-3H3,(H,25,26,28);2*4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,25);2,4,6-7,9,13-14H,3,5,21H2,1H3,(H,23,24,25)/t16-,18+;14-,16+;15-,17+;10-,12+,14-;10-,12-,14+;13-,14+/m100010/s1
InChIKeyUTCQAANCFBGIRS-DFIGHFNRSA-N
XLogP17.67
TPSA658.12 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002186.49
LogP ≤ 517.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(6-methylimidazo[1,2-a]pyridin-7-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157129293
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide);5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157493857
CID 157708815
CID 157708815
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;N-[8-amino-6-(6-methylimidazo[1,2-a]pyridin-7-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157846066
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;2-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-4-carboxamide
CID 158058102
bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 158900225
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-2-methyl-N-(4-methylphenyl)benzamide
CID 159160449
5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;cis-(1S,2S)-N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[2-(dimethylamino)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-ethyl-5-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[2-(trifluoromethyl)-1H-pyrrol-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 159300579
N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[4-(4,4-difluoropentanoyl)-2-methylphenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-methylindazol-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-propan-2-ylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 159872154
CID 160229260
CID 160229260
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 160735030

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 161186234) is 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(C)c1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)ccn1C.CC1=CCN=C1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.C[C@@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.C[C@H]1CCN(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)C1=O.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.
What is the InChIKey of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is UTCQAANCFBGIRS-DFIGHFNRSA-N. The full InChI is InChI=1S/C23H21N5O2.C22H17N5O2.C22H23N5O.2C19H19N5O2.C19H17N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-12(2)21-16(4-5-27(21)3)13-6-14-9-20(25-11-18(14)19(24)8-13)26-22(28)17-7-15(17)10-23;2*1-10-2-3-24(19(10)26)13-4-11-6-17(22-9-15(11)16(21)7-13)23-18(25)14-5-12(14)8-20;1-10-2-3-22-18(10)12-4-11-7-17(23-9-15(11)16(21)6-12)24-19(25)14-5-13(14)8-20/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);4-6,8-9,11-12,15,17H,7,24H2,1-3H3,(H,25,26,28);2*4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,25);2,4,6-7,9,13-14H,3,5,21H2,1H3,(H,23,24,25)/t16-,18+;14-,16+;15-,17+;10-,12+,14-;10-,12-,14+;13-,14+/m100010/s1.
What are the key properties of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2186.49 g/mol, XLogP of 17.67, 20 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;cis-(1S,2S)-N-[8-amino-6-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1-methyl-2-propan-2-ylpyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-2H-pyrrol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 161186234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).