carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one

C175H159F4N15O16 — CID 159344068

IUPACcarbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)Nc2ccc3cnccc3c2)cc1)c1ccccc1.CC(=O)Oc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.COc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.Cc1ccc(CNCC(=O)Cc2ccc3cnccc3c2)cc1.O=C(/C=C/c1ccc(C(=O)C2(c3ccccc3)CC2)cc1)Cc1ccc2cnccc2c1.O=C(CNC1CCCCC1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(F)c1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(OC(F)(F)F)c1)Cc1ccc2cnccc2c1.O=C=O
InChIInChI=1S/C29H23NO2.C27H20N2O2.C21H20N2O3.C20H17F3N2O2.C20H20N2O2.C20H20N2O.C19H17FN2O.C18H22N2O.CO2/c31-27(19-22-8-12-25-20-30-17-14-24(25)18-22)13-9-21-6-10-23(11-7-21)28(32)29(15-16-29)26-4-2-1-3-5-26;1-19(21-5-3-2-4-6-21)27(31)22-10-7-20(8-11-22)9-14-26(30)29-25-13-12-24-18-28-16-15-23(24)17-25;1-15(24)26-21-4-2-3-17(11-21)12-23-14-20(25)10-16-5-6-19-13-22-8-7-18(19)9-16;21-20(22,23)27-19-3-1-2-15(10-19)11-25-13-18(26)9-14-4-5-17-12-24-7-6-16(17)8-14;1-24-20-4-2-3-16(11-20)12-22-14-19(23)10-15-5-6-18-13-21-8-7-17(18)9-15;1-15-2-4-16(5-3-15)12-22-14-20(23)11-17-6-7-19-13-21-9-8-18(19)10-17;20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;21-18(13-20-17-4-2-1-3-5-17)11-14-6-7-16-12-19-9-8-15(16)10-14;2-1-3/h1-14,17-18,20H,15-16,19H2;2-18H,1H2,(H,29,30);2-9,11,13,23H,10,12,14H2,1H3;1-8,10,12,25H,9,11,13H2;2-9,11,13,22H,10,12,14H2,1H3;2-10,13,22H,11-12,14H2,1H3;1-9,12,22H,10-11,13H2;6-10,12,17,20H,1-5,11,13H2;/b13-9+;14-9+;;;;;;;
InChIKeyLGMORZHSMJKIIA-GQLRRYLOSA-N
MW2804.28 g/mol
LogP31.40
Rot. Bonds51

About carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one

carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one (PubChem CID 159344068) has the molecular formula C175H159F4N15O16 and a molecular weight of 2804.28 g/mol. Its IUPAC name is carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one.

Molecular Properties

Compound Namecarbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one
PubChem CID159344068
Molecular FormulaC175H159F4N15O16
Molecular Weight2804.28 g/mol
Exact Mass2802.20
IUPAC Namecarbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)Nc2ccc3cnccc3c2)cc1)c1ccccc1.CC(=O)Oc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.COc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.Cc1ccc(CNCC(=O)Cc2ccc3cnccc3c2)cc1.O=C(/C=C/c1ccc(C(=O)C2(c3ccccc3)CC2)cc1)Cc1ccc2cnccc2c1.O=C(CNC1CCCCC1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(F)c1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(OC(F)(F)F)c1)Cc1ccc2cnccc2c1.O=C=O
InChIInChI=1S/C29H23NO2.C27H20N2O2.C21H20N2O3.C20H17F3N2O2.C20H20N2O2.C20H20N2O.C19H17FN2O.C18H22N2O.CO2/c31-27(19-22-8-12-25-20-30-17-14-24(25)18-22)13-9-21-6-10-23(11-7-21)28(32)29(15-16-29)26-4-2-1-3-5-26;1-19(21-5-3-2-4-6-21)27(31)22-10-7-20(8-11-22)9-14-26(30)29-25-13-12-24-18-28-16-15-23(24)17-25;1-15(24)26-21-4-2-3-17(11-21)12-23-14-20(25)10-16-5-6-19-13-22-8-7-18(19)9-16;21-20(22,23)27-19-3-1-2-15(10-19)11-25-13-18(26)9-14-4-5-17-12-24-7-6-16(17)8-14;1-24-20-4-2-3-16(11-20)12-22-14-19(23)10-15-5-6-18-13-21-8-7-17(18)9-15;1-15-2-4-16(5-3-15)12-22-14-20(23)11-17-6-7-19-13-21-9-8-18(19)10-17;20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;21-18(13-20-17-4-2-1-3-5-17)11-14-6-7-16-12-19-9-8-15(16)10-14;2-1-3/h1-14,17-18,20H,15-16,19H2;2-18H,1H2,(H,29,30);2-9,11,13,23H,10,12,14H2,1H3;1-8,10,12,25H,9,11,13H2;2-9,11,13,22H,10,12,14H2,1H3;2-10,13,22H,11-12,14H2,1H3;1-9,12,22H,10-11,13H2;6-10,12,17,20H,1-5,11,13H2;/b13-9+;14-9+;;;;;;;
InChIKeyLGMORZHSMJKIIA-GQLRRYLOSA-N
XLogP31.40
TPSA436.93 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds51
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002804.28
LogP ≤ 531.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid
CID 146614772
CID 157073927
CID 157073927
5-[2-[3-(1,1-difluoroethyl)-5-fluorophenoxy]ethyl]-N-(2-methylbutyl)pyridine-2-carboxamide;5-[[2-(1,1-difluoroethyl)phenyl]methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide;5-[(3-fluoro-4-methylphenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[(3-fluorophenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 157907869
2-cyclopropyl-1-[3-(2-propan-2-yl-3-pyridinyl)phenyl]ethanone;3-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;3-fluoro-N-methyl-5-(2-propan-2-yl-3-pyridinyl)benzamide;2-methoxy-5-(2-propan-2-yl-3-pyridinyl)pyridine;3-(4-methylphenyl)-2-propan-2-ylpyridine;methyl N-[4-(2-propan-2-yl-3-pyridinyl)phenyl]carbamate;3-(2-propan-2-yl-3-pyridinyl)-7H-cyclopenta[b]pyridine;2-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 158277324
(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid;1-hydroxy-N-(3-isoquinolin-7-yl-4-methylphenyl)pyridin-1-ium-2-carboxamide;N-(3-isoquinolin-7-yl-4-methylphenyl)-3,5-dimethoxybenzamide;(2R)-N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(methylamino)-3-phenylpropanamide;N-(3-isoquinolin-7-yl-4-methylphenyl)-3-(trifluoromethoxy)benzamide
CID 158486703
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
CID 158854364
methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate
CID 159041113
methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
CID 159299697
methane;methyl (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-(dimethylamino)-1,4-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate
CID 159301696
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
CID 159664981
2-chloro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]acetamide;1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one;5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;N-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 159946892
1-(Benzylamino)-3-isoquinolin-6-ylpropan-2-one;1-(cyclohexylamino)-3-naphthalen-2-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;[4-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one
CID 159990575

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one?
The IUPAC name of carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one (CID 159344068) is carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one.
What is the SMILES notation for carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one?
The canonical SMILES for carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one is C=C(C(=O)c1ccc(/C=C/C(=O)Nc2ccc3cnccc3c2)cc1)c1ccccc1.CC(=O)Oc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.COc1cccc(CNCC(=O)Cc2ccc3cnccc3c2)c1.Cc1ccc(CNCC(=O)Cc2ccc3cnccc3c2)cc1.O=C(/C=C/c1ccc(C(=O)C2(c3ccccc3)CC2)cc1)Cc1ccc2cnccc2c1.O=C(CNC1CCCCC1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(F)c1)Cc1ccc2cnccc2c1.O=C(CNCc1cccc(OC(F)(F)F)c1)Cc1ccc2cnccc2c1.O=C=O.
What is the InChIKey of carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one?
The InChIKey is LGMORZHSMJKIIA-GQLRRYLOSA-N. The full InChI is InChI=1S/C29H23NO2.C27H20N2O2.C21H20N2O3.C20H17F3N2O2.C20H20N2O2.C20H20N2O.C19H17FN2O.C18H22N2O.CO2/c31-27(19-22-8-12-25-20-30-17-14-24(25)18-22)13-9-21-6-10-23(11-7-21)28(32)29(15-16-29)26-4-2-1-3-5-26;1-19(21-5-3-2-4-6-21)27(31)22-10-7-20(8-11-22)9-14-26(30)29-25-13-12-24-18-28-16-15-23(24)17-25;1-15(24)26-21-4-2-3-17(11-21)12-23-14-20(25)10-16-5-6-19-13-22-8-7-18(19)9-16;21-20(22,23)27-19-3-1-2-15(10-19)11-25-13-18(26)9-14-4-5-17-12-24-7-6-16(17)8-14;1-24-20-4-2-3-16(11-20)12-22-14-19(23)10-15-5-6-18-13-21-8-7-17(18)9-15;1-15-2-4-16(5-3-15)12-22-14-20(23)11-17-6-7-19-13-21-9-8-18(19)10-17;20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;21-18(13-20-17-4-2-1-3-5-17)11-14-6-7-16-12-19-9-8-15(16)10-14;2-1-3/h1-14,17-18,20H,15-16,19H2;2-18H,1H2,(H,29,30);2-9,11,13,23H,10,12,14H2,1H3;1-8,10,12,25H,9,11,13H2;2-9,11,13,22H,10,12,14H2,1H3;2-10,13,22H,11-12,14H2,1H3;1-9,12,22H,10-11,13H2;6-10,12,17,20H,1-5,11,13H2;/b13-9+;14-9+;;;;;;;.
What are the key properties of carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one?
carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one has a molecular weight of 2804.28 g/mol, XLogP of 31.40, 51 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(cyclohexylamino)-3-isoquinolin-6-ylpropan-2-one;1-[(3-fluorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one;1-isoquinolin-6-yl-3-[(3-methoxyphenyl)methylamino]propan-2-one;1-isoquinolin-6-yl-3-[(4-methylphenyl)methylamino]propan-2-one;[3-[[(3-isoquinolin-6-yl-2-oxopropyl)amino]methyl]phenyl] acetate;(E)-1-isoquinolin-6-yl-4-[4-(1-phenylcyclopropanecarbonyl)phenyl]but-3-en-2-one;(E)-N-isoquinolin-6-yl-3-[4-(2-phenylprop-2-enoyl)phenyl]prop-2-enamide;1-isoquinolin-6-yl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-one is sourced from PubChem (CID 159344068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).