(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C267H330F2N24O40S8 — CID 159750397

IUPAC(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(CC3COCCO3)C4)cs2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C[C@H]3CCOC3)C4)cs2)CCC1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@H](C(=O)O)[C@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C34H39F2N3O3S.2C34H43N3O5S.2C33H41N3O6S.3C33H41N3O5S/c1-21-2-7-30(28(14-21)29-20-43-33(37-29)39-17-25-5-6-26(18-39)31(25)32(40)41)42-19-22-3-4-24-16-38(13-10-23(24)15-22)27-8-11-34(35,36)12-9-27;1-21-5-6-31(28(15-21)30-20-43-34(35-30)37-12-8-27(33(38)39)32(18-37)40-4)42-19-24-16-22(2)29-17-36(11-7-26(29)23(24)3)25-9-13-41-14-10-25;1-22-4-7-31(29(18-22)30-21-43-34(35-30)37-15-10-28(33(38)39)32(19-37)40-3)42-20-25-6-5-24-8-13-36(14-9-27(24)23(25)2)26-11-16-41-17-12-26;1-21-5-4-6-25(28-20-43-33(34-28)36-12-8-26(32(37)38)30(18-36)40-3)31(21)42-19-22-15-23-7-11-35(24-9-13-41-14-10-24)17-27(23)29(16-22)39-2;1-21-5-4-6-26(29-20-43-33(34-29)36-10-8-27(32(37)38)30(17-36)39-3)31(21)42-18-23-13-22(2)28-16-35(9-7-24(28)14-23)15-25-19-40-11-12-41-25;1-21-4-7-30(28(16-21)29-20-42-33(34-29)36-13-9-27(32(37)38)31(18-36)39-3)41-19-24-6-5-23-17-35(12-8-26(23)22(24)2)25-10-14-40-15-11-25;1-21-4-7-30(28(14-21)29-20-42-33(34-29)36-12-9-27(32(37)38)31(17-36)39-3)41-19-25-6-5-24-16-35(11-8-26(24)22(25)2)15-23-10-13-40-18-23;1-21-4-5-30(27(14-21)29-20-42-33(34-29)36-11-7-26(32(37)38)31(18-36)39-3)41-19-23-15-22(2)28-17-35(10-6-24(28)16-23)25-8-12-40-13-9-25/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,40,41);5-6,15-16,20,25,27,32H,7-14,17-19H2,1-4H3,(H,38,39);4-7,18,21,26,28,32H,8-17,19-20H2,1-3H3,(H,38,39);4-6,15-16,20,24,26,30H,7-14,17-19H2,1-3H3,(H,37,38);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);4-7,16,20,25,27,31H,8-15,17-19H2,1-3H3,(H,37,38);4-7,14,20,23,27,31H,8-13,15-19H2,1-3H3,(H,37,38);4-5,14-16,20,25-26,31H,6-13,17-19H2,1-3H3,(H,37,38)/t25-,26+,31?;27-,32+;28-,32+;26-,30+;25?,27-,30+;27-,31+;23-,27?,31+;26-,31+/m.1100111/s1
InChIKeyNDORJUAWPASDDE-QHYVVACYSA-N
MW4810.24 g/mol
LogP44.61
Rot. Bonds66

About (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 159750397) has the molecular formula C267H330F2N24O40S8 and a molecular weight of 4810.24 g/mol. Its IUPAC name is (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID159750397
Molecular FormulaC267H330F2N24O40S8
Molecular Weight4810.24 g/mol
Exact Mass4806.23
IUPAC Name(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(CC3COCCO3)C4)cs2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C[C@H]3CCOC3)C4)cs2)CCC1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@H](C(=O)O)[C@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C34H39F2N3O3S.2C34H43N3O5S.2C33H41N3O6S.3C33H41N3O5S/c1-21-2-7-30(28(14-21)29-20-43-33(37-29)39-17-25-5-6-26(18-39)31(25)32(40)41)42-19-22-3-4-24-16-38(13-10-23(24)15-22)27-8-11-34(35,36)12-9-27;1-21-5-6-31(28(15-21)30-20-43-34(35-30)37-12-8-27(33(38)39)32(18-37)40-4)42-19-24-16-22(2)29-17-36(11-7-26(29)23(24)3)25-9-13-41-14-10-25;1-22-4-7-31(29(18-22)30-21-43-34(35-30)37-15-10-28(33(38)39)32(19-37)40-3)42-20-25-6-5-24-8-13-36(14-9-27(24)23(25)2)26-11-16-41-17-12-26;1-21-5-4-6-25(28-20-43-33(34-28)36-12-8-26(32(37)38)30(18-36)40-3)31(21)42-19-22-15-23-7-11-35(24-9-13-41-14-10-24)17-27(23)29(16-22)39-2;1-21-5-4-6-26(29-20-43-33(34-29)36-10-8-27(32(37)38)30(17-36)39-3)31(21)42-18-23-13-22(2)28-16-35(9-7-24(28)14-23)15-25-19-40-11-12-41-25;1-21-4-7-30(28(16-21)29-20-42-33(34-29)36-13-9-27(32(37)38)31(18-36)39-3)41-19-24-6-5-23-17-35(12-8-26(23)22(24)2)25-10-14-40-15-11-25;1-21-4-7-30(28(14-21)29-20-42-33(34-29)36-12-9-27(32(37)38)31(17-36)39-3)41-19-25-6-5-24-16-35(11-8-26(24)22(25)2)15-23-10-13-40-18-23;1-21-4-5-30(27(14-21)29-20-42-33(34-29)36-11-7-26(32(37)38)31(18-36)39-3)41-19-23-15-22(2)28-17-35(10-6-24(28)16-23)25-8-12-40-13-9-25/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,40,41);5-6,15-16,20,25,27,32H,7-14,17-19H2,1-4H3,(H,38,39);4-7,18,21,26,28,32H,8-17,19-20H2,1-3H3,(H,38,39);4-6,15-16,20,24,26,30H,7-14,17-19H2,1-3H3,(H,37,38);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);4-7,16,20,25,27,31H,8-15,17-19H2,1-3H3,(H,37,38);4-7,14,20,23,27,31H,8-13,15-19H2,1-3H3,(H,37,38);4-5,14-16,20,25-26,31H,6-13,17-19H2,1-3H3,(H,37,38)/t25-,26+,31?;27-,32+;28-,32+;26-,30+;25?,27-,30+;27-,31+;23-,27?,31+;26-,31+/m.1100111/s1
InChIKeyNDORJUAWPASDDE-QHYVVACYSA-N
XLogP44.61
TPSA674.88 Ų
H-Bond Donors8
H-Bond Acceptors64
Rotatable Bonds66
Heavy Atoms341
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004810.24
LogP ≤ 544.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1064

Analyze (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(1R,6S)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-[(3R)-oxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-[(3S)-oxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 157580327
(1R,6R)-4-[4-[2-[[2-(4,4-difluorocyclohexyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]bicyclo[4.1.0]heptane-1-carboxylic acid;(3S,4S)-1-[6-[2-[(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-[(3R)-oxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-[(3S)-oxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 158604489
(3S,4S)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 158693373
CID 158755766
CID 158755766
CID 158884692
CID 158884692
tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 157137958
CID 157201482
CID 157201482
CID 157265728
CID 157265728
CID 157357139
CID 157357139
CID 157445506
CID 157445506
CID 157520393
CID 157520393
Lithium;3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;methyl 3-[4-[5-methyl-2-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;hydroxide
CID 157606230

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 159750397) is (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(CC3COCCO3)C4)cs2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C[C@H]3CCOC3)C4)cs2)CCC1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@H](C(=O)O)[C@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NDORJUAWPASDDE-QHYVVACYSA-N. The full InChI is InChI=1S/C34H39F2N3O3S.2C34H43N3O5S.2C33H41N3O6S.3C33H41N3O5S/c1-21-2-7-30(28(14-21)29-20-43-33(37-29)39-17-25-5-6-26(18-39)31(25)32(40)41)42-19-22-3-4-24-16-38(13-10-23(24)15-22)27-8-11-34(35,36)12-9-27;1-21-5-6-31(28(15-21)30-20-43-34(35-30)37-12-8-27(33(38)39)32(18-37)40-4)42-19-24-16-22(2)29-17-36(11-7-26(29)23(24)3)25-9-13-41-14-10-25;1-22-4-7-31(29(18-22)30-21-43-34(35-30)37-15-10-28(33(38)39)32(19-37)40-3)42-20-25-6-5-24-8-13-36(14-9-27(24)23(25)2)26-11-16-41-17-12-26;1-21-5-4-6-25(28-20-43-33(34-28)36-12-8-26(32(37)38)30(18-36)40-3)31(21)42-19-22-15-23-7-11-35(24-9-13-41-14-10-24)17-27(23)29(16-22)39-2;1-21-5-4-6-26(29-20-43-33(34-29)36-10-8-27(32(37)38)30(17-36)39-3)31(21)42-18-23-13-22(2)28-16-35(9-7-24(28)14-23)15-25-19-40-11-12-41-25;1-21-4-7-30(28(16-21)29-20-42-33(34-29)36-13-9-27(32(37)38)31(18-36)39-3)41-19-24-6-5-23-17-35(12-8-26(23)22(24)2)25-10-14-40-15-11-25;1-21-4-7-30(28(14-21)29-20-42-33(34-29)36-12-9-27(32(37)38)31(17-36)39-3)41-19-25-6-5-24-16-35(11-8-26(24)22(25)2)15-23-10-13-40-18-23;1-21-4-5-30(27(14-21)29-20-42-33(34-29)36-11-7-26(32(37)38)31(18-36)39-3)41-19-23-15-22(2)28-17-35(10-6-24(28)16-23)25-8-12-40-13-9-25/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,40,41);5-6,15-16,20,25,27,32H,7-14,17-19H2,1-4H3,(H,38,39);4-7,18,21,26,28,32H,8-17,19-20H2,1-3H3,(H,38,39);4-6,15-16,20,24,26,30H,7-14,17-19H2,1-3H3,(H,37,38);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);4-7,16,20,25,27,31H,8-15,17-19H2,1-3H3,(H,37,38);4-7,14,20,23,27,31H,8-13,15-19H2,1-3H3,(H,37,38);4-5,14-16,20,25-26,31H,6-13,17-19H2,1-3H3,(H,37,38)/t25-,26+,31?;27-,32+;28-,32+;26-,30+;25?,27-,30+;27-,31+;23-,27?,31+;26-,31+/m.1100111/s1.
What are the key properties of (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
(1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 4810.24 g/mol, XLogP of 44.61, 66 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(3R,4R)-1-[4-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-[[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159750397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).