(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C129H131F2N27O15 — CID 159399756

IUPAC(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2.CN(C)C(=O)c1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.COc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2
InChIInChI=1S/2C23H25N5O3.C22H23N5O2.C21H21FN4O2.C20H19FN4O2.C20H18N4O3/c2*1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;1-27(2)22(29)18-9-15(17-12-24-25-13-17)7-8-19(18)26-21(28)20-10-14-5-3-4-6-16(14)11-23-20;1-2-28-17-5-3-14-10-23-20(9-15(14)7-17)21(27)26-19-6-4-13(8-18(19)22)16-11-24-25-12-16;1-27-16-4-2-13-9-22-19(8-14(13)6-16)20(26)25-18-5-3-12(7-17(18)21)15-10-23-24-11-15;1-27-18-9-12(14-10-21-22-11-14)6-7-16(18)23-20(26)17-8-13-4-2-3-5-15(13)19(25)24-17/h2*3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);3-9,12-13,20,23H,10-11H2,1-2H3,(H,24,25)(H,26,28);3-8,11-12,20,23H,2,9-10H2,1H3,(H,24,25)(H,26,27);2-7,10-11,19,22H,8-9H2,1H3,(H,23,24)(H,25,26);2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25)/t3*20-;;;17-/m101..0/s1
InChIKeyLNEMVLHZKJIVBU-DXIPSRLOSA-N
MW2337.64 g/mol
LogP15.58
Rot. Bonds31

About (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 159399756) has the molecular formula C129H131F2N27O15 and a molecular weight of 2337.64 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID159399756
Molecular FormulaC129H131F2N27O15
Molecular Weight2337.64 g/mol
Exact Mass2336.03
IUPAC Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2.CN(C)C(=O)c1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.COc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2
InChIInChI=1S/2C23H25N5O3.C22H23N5O2.C21H21FN4O2.C20H19FN4O2.C20H18N4O3/c2*1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;1-27(2)22(29)18-9-15(17-12-24-25-13-17)7-8-19(18)26-21(28)20-10-14-5-3-4-6-16(14)11-23-20;1-2-28-17-5-3-14-10-23-20(9-15(14)7-17)21(27)26-19-6-4-13(8-18(19)22)16-11-24-25-12-16;1-27-16-4-2-13-9-22-19(8-14(13)6-16)20(26)25-18-5-3-12(7-17(18)21)15-10-23-24-11-15;1-27-18-9-12(14-10-21-22-11-14)6-7-16(18)23-20(26)17-8-13-4-2-3-5-15(13)19(25)24-17/h2*3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);3-9,12-13,20,23H,10-11H2,1-2H3,(H,24,25)(H,26,28);3-8,11-12,20,23H,2,9-10H2,1H3,(H,24,25)(H,26,27);2-7,10-11,19,22H,8-9H2,1H3,(H,23,24)(H,25,26);2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25)/t3*20-;;;17-/m101..0/s1
InChIKeyLNEMVLHZKJIVBU-DXIPSRLOSA-N
XLogP15.58
TPSA543.01 Ų
H-Bond Donors18
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002337.64
LogP ≤ 515.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1026

Analyze (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-4-tert-butylpyrazole;tert-butyl 4-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate;5-tert-butyl-1,3-dihydroinden-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;6-tert-butyl-2,3-dihydroisoindol-1-one;6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;4-tert-butyl-1-(4-fluorophenyl)pyrazole;4-tert-butyl-1-(2-hydroxy-2-methylpropyl)pyridin-2-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;4-tert-butyl-1-methylpyridin-2-one;4-tert-butyl-1-propyl-3-(trifluoromethyl)pyrazole;4-[2-(4-tert-butylpyrazol-1-yl)ethyl]morpholine;4-(4-tert-butylpyrazol-1-yl)piperidine;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 160089859
3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
CID 170728001
3-[(7S)-5-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]azetidin-3-yl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728033
3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728037
3-[(7S)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728063
3-[(7S)-5-[2-[2-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728105
3-[(7S)-5-[[8-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728116
3-[(7S)-5-[2-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728252
(7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
CID 170728273
3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione
CID 170728293
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide
CID 157089443
N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;6-methoxy-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;6-methoxy-N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;8-methoxy-N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;8-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 157798244

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 159399756) is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is CCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2.CN(C)C(=O)c1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.COc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)N1.COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1F)NC2.
What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is LNEMVLHZKJIVBU-DXIPSRLOSA-N. The full InChI is InChI=1S/2C23H25N5O3.C22H23N5O2.C21H21FN4O2.C20H19FN4O2.C20H18N4O3/c2*1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;1-27(2)22(29)18-9-15(17-12-24-25-13-17)7-8-19(18)26-21(28)20-10-14-5-3-4-6-16(14)11-23-20;1-2-28-17-5-3-14-10-23-20(9-15(14)7-17)21(27)26-19-6-4-13(8-18(19)22)16-11-24-25-12-16;1-27-16-4-2-13-9-22-19(8-14(13)6-16)20(26)25-18-5-3-12(7-17(18)21)15-10-23-24-11-15;1-27-18-9-12(14-10-21-22-11-14)6-7-16(18)23-20(26)17-8-13-4-2-3-5-15(13)19(25)24-17/h2*3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);3-9,12-13,20,23H,10-11H2,1-2H3,(H,24,25)(H,26,28);3-8,11-12,20,23H,2,9-10H2,1H3,(H,24,25)(H,26,27);2-7,10-11,19,22H,8-9H2,1H3,(H,23,24)(H,25,26);2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25)/t3*20-;;;17-/m101..0/s1.
What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 2337.64 g/mol, XLogP of 15.58, 31 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 159399756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).