(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C234H273N23O33S2 — CID 158856938

IUPAC(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.Cc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2cnc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/2C36H45N3O5.C34H37N3O5.C34H41N3O5.C32H35N3O5S.C31H36N4O4S.C31H34N4O4/c2*1-24-6-4-7-30(32-8-5-9-34(37-32)39-19-14-31(36(40)41)33(22-39)42-3)35(24)44-23-27-11-10-26-12-17-38(18-13-29(26)25(27)2)28-15-20-43-21-16-28;1-22-5-8-30(28(17-22)29-3-2-4-31(35-29)36-14-12-34(33(39)40)19-25(34)20-36)42-21-23-6-7-27-24(18-23)9-13-37(32(27)38)26-10-15-41-16-11-26;1-22-6-4-7-28(30-8-5-9-32(35-30)37-17-14-29(34(38)39)31(18-37)40-3)33(22)42-19-25-11-10-24-12-15-36(26-20-41-21-26)16-13-27(24)23(25)2;1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24;1-20-2-3-28(25(12-20)27-19-40-30(33-27)35-9-7-31(29(36)37)14-23(31)16-35)39-18-21-13-22-4-8-34(17-26(22)32-15-21)24-5-10-38-11-6-24;1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h2*4-11,28,31,33H,12-23H2,1-3H3,(H,40,41);2-8,17-18,25-26H,9-16,19-21H2,1H3,(H,39,40);4-11,26,29,31H,12-21H2,1-3H3,(H,38,39);2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38);2-3,12-13,15,19,23-24H,4-11,14,16-18H2,1H3,(H,36,37);3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t2*31-,33+;25-,34+;29-,31+;23-,32+;23-,31+;23-,31-/m1000000/s1
InChIKeyJAEDSXOGDINMFQ-USUDPKPPSA-N
MW4000.02 g/mol
LogP34.80
Rot. Bonds52

About (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 158856938) has the molecular formula C234H273N23O33S2 and a molecular weight of 4000.02 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID158856938
Molecular FormulaC234H273N23O33S2
Molecular Weight4000.02 g/mol
Exact Mass3996.98
IUPAC Name(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.Cc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2cnc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/2C36H45N3O5.C34H37N3O5.C34H41N3O5.C32H35N3O5S.C31H36N4O4S.C31H34N4O4/c2*1-24-6-4-7-30(32-8-5-9-34(37-32)39-19-14-31(36(40)41)33(22-39)42-3)35(24)44-23-27-11-10-26-12-17-38(18-13-29(26)25(27)2)28-15-20-43-21-16-28;1-22-5-8-30(28(17-22)29-3-2-4-31(35-29)36-14-12-34(33(39)40)19-25(34)20-36)42-21-23-6-7-27-24(18-23)9-13-37(32(27)38)26-10-15-41-16-11-26;1-22-6-4-7-28(30-8-5-9-32(35-30)37-17-14-29(34(38)39)31(18-37)40-3)33(22)42-19-25-11-10-24-12-15-36(26-20-41-21-26)16-13-27(24)23(25)2;1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24;1-20-2-3-28(25(12-20)27-19-40-30(33-27)35-9-7-31(29(36)37)14-23(31)16-35)39-18-21-13-22-4-8-34(17-26(22)32-15-21)24-5-10-38-11-6-24;1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h2*4-11,28,31,33H,12-23H2,1-3H3,(H,40,41);2-8,17-18,25-26H,9-16,19-21H2,1H3,(H,39,40);4-11,26,29,31H,12-21H2,1-3H3,(H,38,39);2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38);2-3,12-13,15,19,23-24H,4-11,14,16-18H2,1H3,(H,36,37);3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t2*31-,33+;25-,34+;29-,31+;23-,32+;23-,31+;23-,31-/m1000000/s1
InChIKeyJAEDSXOGDINMFQ-USUDPKPPSA-N
XLogP34.80
TPSA613.52 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds52
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004000.02
LogP ≤ 534.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Analyze (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Launch Full Analysis

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
(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
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-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;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-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-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 157281825
CID 157445506
CID 157445506
(1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 157604252
(3S,4S)-3-ethoxy-1-[4-[2-[[5-fluoro-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;(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-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)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
CID 157632487
(1R,6S)-3-[4-[5-methoxy-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methoxy-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 157712017
CID 157884856
CID 157884856
CID 157911934
CID 157911934
(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 158212003
ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 158272524

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 158856938) is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.Cc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.Cc1ccc(OCc2cnc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is JAEDSXOGDINMFQ-USUDPKPPSA-N. The full InChI is InChI=1S/2C36H45N3O5.C34H37N3O5.C34H41N3O5.C32H35N3O5S.C31H36N4O4S.C31H34N4O4/c2*1-24-6-4-7-30(32-8-5-9-34(37-32)39-19-14-31(36(40)41)33(22-39)42-3)35(24)44-23-27-11-10-26-12-17-38(18-13-29(26)25(27)2)28-15-20-43-21-16-28;1-22-5-8-30(28(17-22)29-3-2-4-31(35-29)36-14-12-34(33(39)40)19-25(34)20-36)42-21-23-6-7-27-24(18-23)9-13-37(32(27)38)26-10-15-41-16-11-26;1-22-6-4-7-28(30-8-5-9-32(35-30)37-17-14-29(34(38)39)31(18-37)40-3)33(22)42-19-25-11-10-24-12-15-36(26-20-41-21-26)16-13-27(24)23(25)2;1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24;1-20-2-3-28(25(12-20)27-19-40-30(33-27)35-9-7-31(29(36)37)14-23(31)16-35)39-18-21-13-22-4-8-34(17-26(22)32-15-21)24-5-10-38-11-6-24;1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h2*4-11,28,31,33H,12-23H2,1-3H3,(H,40,41);2-8,17-18,25-26H,9-16,19-21H2,1H3,(H,39,40);4-11,26,29,31H,12-21H2,1-3H3,(H,38,39);2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38);2-3,12-13,15,19,23-24H,4-11,14,16-18H2,1H3,(H,36,37);3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t2*31-,33+;25-,34+;29-,31+;23-,32+;23-,31+;23-,31-/m1000000/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 4000.02 g/mol, XLogP of 34.80, 52 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-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-(oxan-4-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-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 158856938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).