(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

C174H212F3N15O29S2 — CID 158693373

IUPAC(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
SMILESCCO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/2C36H45N3O6.C34H36F3N3O5.2C34H43N3O6S/c1-4-44-33-22-39(16-12-29(33)36(40)41)34-10-6-9-31(37-34)28-8-5-7-24(2)35(28)45-23-25-19-26-11-15-38(27-13-17-43-18-14-27)21-30(26)32(20-25)42-3;1-4-44-34-22-39(15-11-28(34)36(40)41)35-7-5-6-31(37-35)29-18-24(2)8-9-32(29)45-23-25-19-26-10-14-38(27-12-16-43-17-13-27)21-30(26)33(20-25)42-3;1-20-11-21(12-22-9-10-39(15-26(20)22)24-17-44-18-24)16-45-31-25(5-3-6-27(31)34(35,36)37)28-7-4-8-30(38-28)40-14-23-13-33(23,32(41)42)29(40)19-43-2;1-4-42-32-19-37(12-8-26(32)33(38)39)34-35-29(21-44-34)27-15-22(2)5-6-30(27)43-20-23-16-24-7-11-36(25-9-13-41-14-10-25)18-28(24)31(17-23)40-3;1-4-42-31-19-37(13-9-27(31)33(38)39)34-35-29(21-44-34)26-7-5-6-22(2)32(26)43-20-23-16-24-8-12-36(25-10-14-41-15-11-25)18-28(24)30(17-23)40-3/h5-10,19-20,27,29,33H,4,11-18,21-23H2,1-3H3,(H,40,41);5-9,18-20,27-28,34H,4,10-17,21-23H2,1-3H3,(H,40,41);3-8,11-12,23-24,29H,9-10,13-19H2,1-2H3,(H,41,42);5-6,15-17,21,25-26,32H,4,7-14,18-20H2,1-3H3,(H,38,39);5-7,16-17,21,25,27,31H,4,8-15,18-20H2,1-3H3,(H,38,39)/t29?,33-;28-,34+;23-,29+,33+;26-,32+;27-,31+/m10000/s1
InChIKeyIGQBRYKHAQLNDS-RRBNSTQRSA-N
MW3098.81 g/mol
LogP27.45
Rot. Bonds49

About (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

(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 (PubChem CID 158693373) has the molecular formula C174H212F3N15O29S2 and a molecular weight of 3098.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158693373
Molecular FormulaC174H212F3N15O29S2
Molecular Weight3098.81 g/mol
Exact Mass3096.50
IUPAC Name(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
SMILESCCO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/2C36H45N3O6.C34H36F3N3O5.2C34H43N3O6S/c1-4-44-33-22-39(16-12-29(33)36(40)41)34-10-6-9-31(37-34)28-8-5-7-24(2)35(28)45-23-25-19-26-11-15-38(27-13-17-43-18-14-27)21-30(26)32(20-25)42-3;1-4-44-34-22-39(15-11-28(34)36(40)41)35-7-5-6-31(37-35)29-18-24(2)8-9-32(29)45-23-25-19-26-10-14-38(27-12-16-43-17-13-27)21-30(26)33(20-25)42-3;1-20-11-21(12-22-9-10-39(15-26(20)22)24-17-44-18-24)16-45-31-25(5-3-6-27(31)34(35,36)37)28-7-4-8-30(38-28)40-14-23-13-33(23,32(41)42)29(40)19-43-2;1-4-42-32-19-37(12-8-26(32)33(38)39)34-35-29(21-44-34)27-15-22(2)5-6-30(27)43-20-23-16-24-7-11-36(25-9-13-41-14-10-25)18-28(24)31(17-23)40-3;1-4-42-31-19-37(13-9-27(31)33(38)39)34-35-29(21-44-34)26-7-5-6-22(2)32(26)43-20-23-16-24-8-12-36(25-10-14-41-15-11-25)18-28(24)30(17-23)40-3/h5-10,19-20,27,29,33H,4,11-18,21-23H2,1-3H3,(H,40,41);5-9,18-20,27-28,34H,4,10-17,21-23H2,1-3H3,(H,40,41);3-8,11-12,23-24,29H,9-10,13-19H2,1-2H3,(H,41,42);5-6,15-17,21,25-26,32H,4,7-14,18-20H2,1-3H3,(H,38,39);5-7,16-17,21,25,27,31H,4,8-15,18-20H2,1-3H3,(H,38,39)/t29?,33-;28-,34+;23-,29+,33+;26-,32+;27-,31+/m10000/s1
InChIKeyIGQBRYKHAQLNDS-RRBNSTQRSA-N
XLogP27.45
TPSA458.72 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds49
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003098.81
LogP ≤ 527.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CCO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (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?
The InChIKey is IGQBRYKHAQLNDS-RRBNSTQRSA-N. The full InChI is InChI=1S/2C36H45N3O6.C34H36F3N3O5.2C34H43N3O6S/c1-4-44-33-22-39(16-12-29(33)36(40)41)34-10-6-9-31(37-34)28-8-5-7-24(2)35(28)45-23-25-19-26-11-15-38(27-13-17-43-18-14-27)21-30(26)32(20-25)42-3;1-4-44-34-22-39(15-11-28(34)36(40)41)35-7-5-6-31(37-35)29-18-24(2)8-9-32(29)45-23-25-19-26-10-14-38(27-12-16-43-17-13-27)21-30(26)33(20-25)42-3;1-20-11-21(12-22-9-10-39(15-26(20)22)24-17-44-18-24)16-45-31-25(5-3-6-27(31)34(35,36)37)28-7-4-8-30(38-28)40-14-23-13-33(23,32(41)42)29(40)19-43-2;1-4-42-32-19-37(12-8-26(32)33(38)39)34-35-29(21-44-34)27-15-22(2)5-6-30(27)43-20-23-16-24-7-11-36(25-9-13-41-14-10-25)18-28(24)31(17-23)40-3;1-4-42-31-19-37(13-9-27(31)33(38)39)34-35-29(21-44-34)26-7-5-6-22(2)32(26)43-20-23-16-24-8-12-36(25-10-14-41-15-11-25)18-28(24)30(17-23)40-3/h5-10,19-20,27,29,33H,4,11-18,21-23H2,1-3H3,(H,40,41);5-9,18-20,27-28,34H,4,10-17,21-23H2,1-3H3,(H,40,41);3-8,11-12,23-24,29H,9-10,13-19H2,1-2H3,(H,41,42);5-6,15-17,21,25-26,32H,4,7-14,18-20H2,1-3H3,(H,38,39);5-7,16-17,21,25,27,31H,4,8-15,18-20H2,1-3H3,(H,38,39)/t29?,33-;28-,34+;23-,29+,33+;26-,32+;27-,31+/m10000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3098.81 g/mol, XLogP of 27.45, 49 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158693373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).