(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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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

C196H241FN18O32S6 — CID 157201482

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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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
SMILESCCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.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.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)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C34H43N3O5S.2C33H41N3O6S.C33H41N3O5S.C32H38FN3O5S.C31H37N3O5S/c1-4-24-16-23(17-25-8-12-36(18-29(24)25)26-10-14-41-15-11-26)20-42-32-22(2)6-5-7-27(32)30-21-43-34(35-30)37-13-9-28(33(38)39)31(19-37)40-3;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;1-21-5-4-6-27(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;1-20-4-3-5-24(28-19-42-32(34-28)36-11-7-25(31(37)38)29(17-36)39-2)30(20)41-18-21-14-22-6-10-35(16-26(22)27(33)15-21)23-8-12-40-13-9-23;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/h5-7,16-17,21,26,28,31H,4,8-15,18-20H2,1-3H3,(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);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);3-5,14-15,19,23,25,29H,6-13,16-18H2,1-2H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t28-,31+;26-,30+;25?,27-,30+;28?,30-;25-,29+;26-,28+/m111110/s1
InChIKeyAQVQERGGHFMXJM-JOYKASFASA-N
MW3572.58 g/mol
LogP31.05
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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 157201482) has the molecular formula C196H241FN18O32S6 and a molecular weight of 3572.58 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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 CID157201482
Molecular FormulaC196H241FN18O32S6
Molecular Weight3572.58 g/mol
Exact Mass3569.61
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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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
SMILESCCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.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.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)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C34H43N3O5S.2C33H41N3O6S.C33H41N3O5S.C32H38FN3O5S.C31H37N3O5S/c1-4-24-16-23(17-25-8-12-36(18-29(24)25)26-10-14-41-15-11-26)20-42-32-22(2)6-5-7-27(32)30-21-43-34(35-30)37-13-9-28(33(38)39)31(19-37)40-3;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;1-21-5-4-6-27(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;1-20-4-3-5-24(28-19-42-32(34-28)36-11-7-25(31(37)38)29(17-36)39-2)30(20)41-18-21-14-22-6-10-35(16-26(22)27(33)15-21)23-8-12-40-13-9-23;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/h5-7,16-17,21,26,28,31H,4,8-15,18-20H2,1-3H3,(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);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);3-5,14-15,19,23,25,29H,6-13,16-18H2,1-2H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t28-,31+;26-,30+;25?,27-,30+;28?,30-;25-,29+;26-,28+/m111110/s1
InChIKeyAQVQERGGHFMXJM-JOYKASFASA-N
XLogP31.05
TPSA524.62 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds51
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003572.58
LogP ≤ 531.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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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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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 157201482) 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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 CCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.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.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)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.
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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 AQVQERGGHFMXJM-JOYKASFASA-N. The full InChI is InChI=1S/C34H43N3O5S.2C33H41N3O6S.C33H41N3O5S.C32H38FN3O5S.C31H37N3O5S/c1-4-24-16-23(17-25-8-12-36(18-29(24)25)26-10-14-41-15-11-26)20-42-32-22(2)6-5-7-27(32)30-21-43-34(35-30)37-13-9-28(33(38)39)31(19-37)40-3;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;1-21-5-4-6-27(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;1-20-4-3-5-24(28-19-42-32(34-28)36-11-7-25(31(37)38)29(17-36)39-2)30(20)41-18-21-14-22-6-10-35(16-26(22)27(33)15-21)23-8-12-40-13-9-23;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/h5-7,16-17,21,26,28,31H,4,8-15,18-20H2,1-3H3,(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);4-8,20,25,28,30H,9-19H2,1-3H3,(H,37,38);3-5,14-15,19,23,25,29H,6-13,16-18H2,1-2H3,(H,37,38);4-8,18,23,26,28H,9-17H2,1-3H3,(H,35,36)/t28-,31+;26-,30+;25?,27-,30+;28?,30-;25-,29+;26-,28+/m111110/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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 3572.58 g/mol, XLogP of 31.05, 51 rotatable bonds, 6 hydrogen bond donors, and 50 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;(3R,4R)-1-[4-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[2-[[8-fluoro-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-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;(3S,4S)-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;(3S,4S)-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 157201482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).