(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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C200H238F2N20O25S4 — CID 158755766

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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.Cc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.O=C(O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2
InChIInChI=1S/C34H39F2N3O3S.2C34H43N3O5S.C33H38N4O4.C33H39N3O4S.C32H36N4O4/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;1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37;1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38;37-30(38)32-11-14-36(20-25(32)18-32)31-33-12-7-28(34-31)27-3-1-2-4-29(27)40-21-22-5-6-24-19-35(13-8-23(24)17-22)26-9-15-39-16-10-26/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);2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39);2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38);1-7,12,17,25-26H,8-11,13-16,18-21H2,(H,37,38)/t25-,26+,31?;27?,32-;28-,32+;25-,33+;25-,26+,31?;25-,32+/m.010.0/s1
InChIKeyIOBCIVHFTAWIAE-RDDRPEIHSA-N
MW3488.48 g/mol
LogP33.68
Rot. Bonds44

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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 158755766) has the molecular formula C200H238F2N20O25S4 and a molecular weight of 3488.48 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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID158755766
Molecular FormulaC200H238F2N20O25S4
Molecular Weight3488.48 g/mol
Exact Mass3485.68
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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.Cc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.O=C(O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2
InChIInChI=1S/C34H39F2N3O3S.2C34H43N3O5S.C33H38N4O4.C33H39N3O4S.C32H36N4O4/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;1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37;1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38;37-30(38)32-11-14-36(20-25(32)18-32)31-33-12-7-28(34-31)27-3-1-2-4-29(27)40-21-22-5-6-24-19-35(13-8-23(24)17-22)26-9-15-39-16-10-26/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);2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39);2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38);1-7,12,17,25-26H,8-11,13-16,18-21H2,(H,37,38)/t25-,26+,31?;27?,32-;28-,32+;25-,33+;25-,26+,31?;25-,32+/m.010.0/s1
InChIKeyIOBCIVHFTAWIAE-RDDRPEIHSA-N
XLogP33.68
TPSA485.79 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds44
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003488.48
LogP ≤ 533.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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

Launch Full Analysis

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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 158755766) 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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.Cc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(F)(F)CC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.O=C(O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.
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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is IOBCIVHFTAWIAE-RDDRPEIHSA-N. The full InChI is InChI=1S/C34H39F2N3O3S.2C34H43N3O5S.C33H38N4O4.C33H39N3O4S.C32H36N4O4/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;1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37;1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38;37-30(38)32-11-14-36(20-25(32)18-32)31-33-12-7-28(34-31)27-3-1-2-4-29(27)40-21-22-5-6-24-19-35(13-8-23(24)17-22)26-9-15-39-16-10-26/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);2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39);2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38);1-7,12,17,25-26H,8-11,13-16,18-21H2,(H,37,38)/t25-,26+,31?;27?,32-;28-,32+;25-,33+;25-,26+,31?;25-,32+/m.010.0/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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 3488.48 g/mol, XLogP of 33.68, 44 rotatable bonds, 6 hydrogen bond donors, and 43 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;(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;(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 158755766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).