(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C197H240N18O31S6 — CID 157357139

IUPAC(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.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(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H41N3O5S.C33H41N3O6S.C33H39N3O5S.2C33H41N3O5S.C31H37N3O5S/c1-21-4-7-30(42-18-24-6-5-23-16-36(11-8-27(23)22(24)2)26-9-12-41-13-10-26)28(14-21)29-20-43-33(35-29)37-17-25-15-34(25,32(38)39)31(37)19-40-3;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;1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2;1-21-5-4-6-26(29-20-42-33(34-29)36-12-8-27(32(37)38)30(18-36)39-3)31(21)41-19-23-15-22(2)28-17-35(11-7-24(28)16-23)25-9-13-40-14-10-25;1-21-5-4-6-27(29-20-42-33(34-29)36-14-10-28(32(37)38)30(18-36)39-3)31(21)41-19-24-8-7-23-17-35(13-9-26(23)22(24)2)25-11-15-40-16-12-25;1-19-5-4-6-25(27-18-40-31(32-27)34-12-10-26(30(35)36)28(14-34)37-3)29(19)39-15-22-8-7-21-13-33(23-16-38-17-23)11-9-24(21)20(22)2/h4-7,14,20,25-26,31H,8-13,15-19H2,1-3H3,(H,38,39);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38);4-6,15-16,20,25,27,30H,7-14,17-19H2,1-3H3,(H,37,38);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t25-,31+,34+;25?,27-,30+;25-,30+,33+;27-,30+;28?,30-;26-,28+/m010101/s1
InChIKeyBIFKAPBROKARNU-OEYFXIJJSA-N
MW3548.58 g/mol
LogP30.96
Rot. Bonds51

About (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 157357139) has the molecular formula C197H240N18O31S6 and a molecular weight of 3548.58 g/mol. Its IUPAC name is (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID157357139
Molecular FormulaC197H240N18O31S6
Molecular Weight3548.58 g/mol
Exact Mass3545.61
IUPAC Name(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.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(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H41N3O5S.C33H41N3O6S.C33H39N3O5S.2C33H41N3O5S.C31H37N3O5S/c1-21-4-7-30(42-18-24-6-5-23-16-36(11-8-27(23)22(24)2)26-9-12-41-13-10-26)28(14-21)29-20-43-33(35-29)37-17-25-15-34(25,32(38)39)31(37)19-40-3;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;1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2;1-21-5-4-6-26(29-20-42-33(34-29)36-12-8-27(32(37)38)30(18-36)39-3)31(21)41-19-23-15-22(2)28-17-35(11-7-24(28)16-23)25-9-13-40-14-10-25;1-21-5-4-6-27(29-20-42-33(34-29)36-14-10-28(32(37)38)30(18-36)39-3)31(21)41-19-24-8-7-23-17-35(13-9-26(23)22(24)2)25-11-15-40-16-12-25;1-19-5-4-6-25(27-18-40-31(32-27)34-12-10-26(30(35)36)28(14-34)37-3)29(19)39-15-22-8-7-21-13-33(23-16-38-17-23)11-9-24(21)20(22)2/h4-7,14,20,25-26,31H,8-13,15-19H2,1-3H3,(H,38,39);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38);4-6,15-16,20,25,27,30H,7-14,17-19H2,1-3H3,(H,37,38);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t25-,31+,34+;25?,27-,30+;25-,30+,33+;27-,30+;28?,30-;26-,28+/m010101/s1
InChIKeyBIFKAPBROKARNU-OEYFXIJJSA-N
XLogP30.96
TPSA515.39 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds51
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003548.58
LogP ≤ 530.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Analyze (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680995
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680996
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680998
(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid
CID 118680999
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681000
(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
CID 158884692
CID 158884692
CID 159750397
CID 159750397
CID 157068107
CID 157068107
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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 157357139) is (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.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(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BIFKAPBROKARNU-OEYFXIJJSA-N. The full InChI is InChI=1S/C34H41N3O5S.C33H41N3O6S.C33H39N3O5S.2C33H41N3O5S.C31H37N3O5S/c1-21-4-7-30(42-18-24-6-5-23-16-36(11-8-27(23)22(24)2)26-9-12-41-13-10-26)28(14-21)29-20-43-33(35-29)37-17-25-15-34(25,32(38)39)31(37)19-40-3;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;1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2;1-21-5-4-6-26(29-20-42-33(34-29)36-12-8-27(32(37)38)30(18-36)39-3)31(21)41-19-23-15-22(2)28-17-35(11-7-24(28)16-23)25-9-13-40-14-10-25;1-21-5-4-6-27(29-20-42-33(34-29)36-14-10-28(32(37)38)30(18-36)39-3)31(21)41-19-24-8-7-23-17-35(13-9-26(23)22(24)2)25-11-15-40-16-12-25;1-19-5-4-6-25(27-18-40-31(32-27)34-12-10-26(30(35)36)28(14-34)37-3)29(19)39-15-22-8-7-21-13-33(23-16-38-17-23)11-9-24(21)20(22)2/h4-7,14,20,25-26,31H,8-13,15-19H2,1-3H3,(H,38,39);4-6,13-14,20,25,27,30H,7-12,15-19H2,1-3H3,(H,37,38);3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38);4-6,15-16,20,25,27,30H,7-14,17-19H2,1-3H3,(H,37,38);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t25-,31+,34+;25?,27-,30+;25-,30+,33+;27-,30+;28?,30-;26-,28+/m010101/s1.
What are the key properties of (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
(3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 3548.58 g/mol, XLogP of 30.96, 51 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-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;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-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[3.1.0]hexane-1-carboxylic acid;(3R,4R)-3-methoxy-1-[4-[3-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-[3-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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157357139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).