6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

C174H198N26O18S4 — CID 157102409

IUPAC6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCN4C)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ncccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCc4c(O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H51N7O4S.C44H50N6O5S.C43H49N7O4S.C43H48N6O5S/c1-27-30(19-45-51(27)26-43-21-41(5)20-42(6,22-43)24-44(23-41,25-43)55-40(2,3)4)29-13-14-31(46-36(29)37(52)53)28-12-15-33-34(18-28)50(17-16-49(33)7)39(54)48-38-47-32-10-8-9-11-35(32)56-38;1-26-30(17-45-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)55-40(2,3)4)28-12-14-35(47-36(28)38(53)54)49-16-15-27-31(18-49)29(11-13-33(27)51)37(52)48-39-46-32-9-7-8-10-34(32)56-39;1-26-30(18-45-50(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)29-13-14-31(46-34(29)36(51)52)28-12-11-27-9-8-16-49(32(27)17-28)38(53)48-37-47-35-33(55-37)10-7-15-44-35;1-26-29(18-44-49(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)28-12-13-30(45-35(28)36(50)51)27-11-14-33-32(17-27)48(15-16-53-33)38(52)47-37-46-31-9-7-8-10-34(31)55-37/h8-15,18-19H,16-17,20-26H2,1-7H3,(H,52,53)(H,47,48,54);7-14,17,51H,15-16,18-25H2,1-6H3,(H,53,54)(H,46,48,52);7,10-15,17-18H,8-9,16,19-25H2,1-6H3,(H,51,52)(H,44,47,48,53);7-14,17-18H,15-16,19-25H2,1-6H3,(H,50,51)(H,46,47,52)
InChIKeyAFXKBKNSXHFVAA-UHFFFAOYSA-N
MW3069.93 g/mol
LogP37.80
Rot. Bonds29

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 157102409) has the molecular formula C174H198N26O18S4 and a molecular weight of 3069.93 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID157102409
Molecular FormulaC174H198N26O18S4
Molecular Weight3069.93 g/mol
Exact Mass3067.43
IUPAC Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCN4C)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ncccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCc4c(O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H51N7O4S.C44H50N6O5S.C43H49N7O4S.C43H48N6O5S/c1-27-30(19-45-51(27)26-43-21-41(5)20-42(6,22-43)24-44(23-41,25-43)55-40(2,3)4)29-13-14-31(46-36(29)37(52)53)28-12-15-33-34(18-28)50(17-16-49(33)7)39(54)48-38-47-32-10-8-9-11-35(32)56-38;1-26-30(17-45-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)55-40(2,3)4)28-12-14-35(47-36(28)38(53)54)49-16-15-27-31(18-49)29(11-13-33(27)51)37(52)48-39-46-32-9-7-8-10-34(32)56-39;1-26-30(18-45-50(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)29-13-14-31(46-34(29)36(51)52)28-12-11-27-9-8-16-49(32(27)17-28)38(53)48-37-47-35-33(55-37)10-7-15-44-35;1-26-29(18-44-49(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)28-12-13-30(45-35(28)36(50)51)27-11-14-33-32(17-27)48(15-16-53-33)38(52)47-37-46-31-9-7-8-10-34(31)55-37/h8-15,18-19H,16-17,20-26H2,1-7H3,(H,52,53)(H,47,48,54);7-14,17,51H,15-16,18-25H2,1-6H3,(H,53,54)(H,46,48,52);7,10-15,17-18H,8-9,16,19-25H2,1-6H3,(H,51,52)(H,44,47,48,53);7-14,17-18H,15-16,19-25H2,1-6H3,(H,50,51)(H,46,47,52)
InChIKeyAFXKBKNSXHFVAA-UHFFFAOYSA-N
XLogP37.80
TPSA535.47 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003069.93
LogP ≤ 537.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 160053814
CID 160053814
(2-Amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
CID 160742885
(2-amino-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(9-methylspiro[9bH-chromeno[4,3-b]pyrrole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone;molecular hydrogen
CID 162241105
2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
CID 163662534
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 167520048
N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 167520689
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170320778
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170320786
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 170320916
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170321048
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
CID 170322360
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[15-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentadecyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 172498164

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (CID 157102409) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCN4C)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ncccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCc4c(O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is AFXKBKNSXHFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O4S.C44H50N6O5S.C43H49N7O4S.C43H48N6O5S/c1-27-30(19-45-51(27)26-43-21-41(5)20-42(6,22-43)24-44(23-41,25-43)55-40(2,3)4)29-13-14-31(46-36(29)37(52)53)28-12-15-33-34(18-28)50(17-16-49(33)7)39(54)48-38-47-32-10-8-9-11-35(32)56-38;1-26-30(17-45-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)55-40(2,3)4)28-12-14-35(47-36(28)38(53)54)49-16-15-27-31(18-49)29(11-13-33(27)51)37(52)48-39-46-32-9-7-8-10-34(32)56-39;1-26-30(18-45-50(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)29-13-14-31(46-34(29)36(51)52)28-12-11-27-9-8-16-49(32(27)17-28)38(53)48-37-47-35-33(55-37)10-7-15-44-35;1-26-29(18-44-49(26)25-42-20-40(5)19-41(6,21-42)23-43(22-40,24-42)54-39(2,3)4)28-12-13-30(45-35(28)36(50)51)27-11-14-33-32(17-27)48(15-16-53-33)38(52)47-37-46-31-9-7-8-10-34(31)55-37/h8-15,18-19H,16-17,20-26H2,1-7H3,(H,52,53)(H,47,48,54);7-14,17,51H,15-16,18-25H2,1-6H3,(H,53,54)(H,46,48,52);7,10-15,17-18H,8-9,16,19-25H2,1-6H3,(H,51,52)(H,44,47,48,53);7-14,17-18H,15-16,19-25H2,1-6H3,(H,50,51)(H,46,47,52).
What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 3069.93 g/mol, XLogP of 37.80, 29 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-2,3-dihydroquinoxalin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157102409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).