cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C104H97FN24O9 — CID 162133797

IUPACcis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.CC1CCCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCCC(=O)c1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C25H24N4O2.C21H19N5O.C20H21N5O2.C19H16FN5O2.C19H17N5O2/c1-3-4-23(30)15-5-6-19(14(2)7-15)16-8-17-11-24(28-13-21(17)22(27)10-16)29-25(31)20-9-18(20)12-26;1-11-15(3-2-4-18(11)23)12-5-13-8-20(25-10-17(13)19(24)7-12)26-21(27)16-6-14(16)9-22;1-11-3-2-4-19(26)25(11)14-5-12-7-18(23-10-16(12)17(22)8-14)24-20(27)15-6-13(15)9-21;1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26)/t18-,20+;14-,16+;11?,13-,15+;11-,12+;12-,14+/m10100/s1
InChIKeyZIZSACMIUSMTCB-KUIDOGSZSA-N
MW1846.08 g/mol
LogP16.42
Rot. Bonds18

About cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 162133797) has the molecular formula C104H97FN24O9 and a molecular weight of 1846.08 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID162133797
Molecular FormulaC104H97FN24O9
Molecular Weight1846.08 g/mol
Exact Mass1844.79
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.CC1CCCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCCC(=O)c1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C25H24N4O2.C21H19N5O.C20H21N5O2.C19H16FN5O2.C19H17N5O2/c1-3-4-23(30)15-5-6-19(14(2)7-15)16-8-17-11-24(28-13-21(17)22(27)10-16)29-25(31)20-9-18(20)12-26;1-11-15(3-2-4-18(11)23)12-5-13-8-20(25-10-17(13)19(24)7-12)26-21(27)16-6-14(16)9-22;1-11-3-2-4-19(26)25(11)14-5-12-7-18(23-10-16(12)17(22)8-14)24-20(27)15-6-13(15)9-21;1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26)/t18-,20+;14-,16+;11?,13-,15+;11-,12+;12-,14+/m10100/s1
InChIKeyZIZSACMIUSMTCB-KUIDOGSZSA-N
XLogP16.42
TPSA563.02 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.08
LogP ≤ 516.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 147555878
trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 148853793
(2R,5S)-4-(8-cyanoquinolin-5-yl)-N-[6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156174273
(2R,5S)-4-(8-cyanoquinolin-5-yl)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156174274
(2R,5S)-4-(8-cyanoquinolin-5-yl)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156174299
(3S)-4-(8-cyanoquinolin-5-yl)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 156187594
(2R,5S)-4-(8-cyanoquinolin-5-yl)-N-[6-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156194309
(2R,5S)-4-(8-cyanoquinolin-5-yl)-N-[4-[4-[[4-[6-[(E)-2-[(3R)-2,6-dioxopiperidin-3-yl]ethenyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-difluorophenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156218191
cis-(1S,2S)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 156421743
4-tert-butyl-N-(3-isoquinolin-7-yl-4-methylphenyl)benzamide;1-cycloheptyl-3-(3-isoquinolin-7-yl-4-methylphenyl)urea;3-fluoro-N-(3-isoquinolin-7-yl-4-methylphenyl)benzamide;1-(3-isoquinolin-7-yl-4-methylphenyl)-3-(2-methylphenyl)urea;N-(4-methyl-3-pyrimidin-5-ylphenyl)-3-(trifluoromethyl)benzamide
CID 157838714
cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-ethyl-2-methylcyclopropane-1-carboxamide;cis-(1S,2R)-N-[8-amino-6-(2-methyl-6-phenylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[2-(trifluoromethyl)phenyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-ethyl-2-methylcyclopropane-1-carboxamide
CID 157927337
4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one
CID 158465982

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 162133797) is cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC1=CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.CC1CCCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCCC(=O)c1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ZIZSACMIUSMTCB-KUIDOGSZSA-N. The full InChI is InChI=1S/C25H24N4O2.C21H19N5O.C20H21N5O2.C19H16FN5O2.C19H17N5O2/c1-3-4-23(30)15-5-6-19(14(2)7-15)16-8-17-11-24(28-13-21(17)22(27)10-16)29-25(31)20-9-18(20)12-26;1-11-15(3-2-4-18(11)23)12-5-13-8-20(25-10-17(13)19(24)7-12)26-21(27)16-6-14(16)9-22;1-11-3-2-4-19(26)25(11)14-5-12-7-18(23-10-16(12)17(22)8-14)24-20(27)15-6-13(15)9-21;1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26)/t18-,20+;14-,16+;11?,13-,15+;11-,12+;12-,14+/m10100/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1846.08 g/mol, XLogP of 16.42, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 162133797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).