(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C170H200Cl3F2N15O28S2 — CID 157058244

IUPAC(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCO[C@@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C36H42FN3O5.C35H42ClN3O6.C34H38FN3O5.C33H40ClN3O6S.C32H38ClN3O6S/c1-23-5-3-6-29(30-7-4-8-32(38-30)40-20-26-19-36(26,35(41)42)31(40)22-43-2)34(23)45-21-25-10-9-24-11-15-39(16-12-28(24)33(25)37)27-13-17-44-18-14-27;1-3-44-32-21-39(15-11-27(32)35(40)41)33-9-5-8-30(37-33)26-6-4-7-29(36)34(26)45-22-23-18-24-10-14-38(25-12-16-43-17-13-25)20-28(24)31(19-23)42-2;1-21-5-3-6-27(28-7-4-8-30(36-28)38-16-24-15-34(24,33(39)40)29(38)20-41-2)32(21)43-17-23-10-9-22-11-13-37(25-18-42-19-25)14-12-26(22)31(23)35;1-3-42-30-18-37(12-8-25(30)32(38)39)33-35-28(20-44-33)24-5-4-6-27(34)31(24)43-19-21-15-22-7-11-36(23-9-13-41-14-10-23)17-26(22)29(16-21)40-2;1-39-28-15-20(14-21-6-10-35(16-25(21)28)22-8-12-41-13-9-22)18-42-30-23(4-3-5-26(30)33)27-19-43-32(34-27)36-11-7-24(31(37)38)29(17-36)40-2/h3-10,26-27,31H,11-22H2,1-2H3,(H,41,42);4-9,18-19,25,27,32H,3,10-17,20-22H2,1-2H3,(H,40,41);3-10,24-25,29H,11-20H2,1-2H3,(H,39,40);4-6,15-16,20,23,25,30H,3,7-14,17-19H2,1-2H3,(H,38,39);3-5,14-15,19,22,24,29H,6-13,16-18H2,1-2H3,(H,37,38)/t26-,31+,36+;27?,32-;24-,29+,34+;25-,30+;24-,29+/m01011/s1
InChIKeyAAZWDXKKUVHJGA-AWHPZOOESA-N
MW3110.04 g/mol
LogP27.04
Rot. Bonds47

About (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 157058244) has the molecular formula C170H200Cl3F2N15O28S2 and a molecular weight of 3110.04 g/mol. Its IUPAC name is (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID157058244
Molecular FormulaC170H200Cl3F2N15O28S2
Molecular Weight3110.04 g/mol
Exact Mass3106.32
IUPAC Name(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCO[C@@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C36H42FN3O5.C35H42ClN3O6.C34H38FN3O5.C33H40ClN3O6S.C32H38ClN3O6S/c1-23-5-3-6-29(30-7-4-8-32(38-30)40-20-26-19-36(26,35(41)42)31(40)22-43-2)34(23)45-21-25-10-9-24-11-15-39(16-12-28(24)33(25)37)27-13-17-44-18-14-27;1-3-44-32-21-39(15-11-27(32)35(40)41)33-9-5-8-30(37-33)26-6-4-7-29(36)34(26)45-22-23-18-24-10-14-38(25-12-16-43-17-13-25)20-28(24)31(19-23)42-2;1-21-5-3-6-27(28-7-4-8-30(36-28)38-16-24-15-34(24,33(39)40)29(38)20-41-2)32(21)43-17-23-10-9-22-11-13-37(25-18-42-19-25)14-12-26(22)31(23)35;1-3-42-30-18-37(12-8-25(30)32(38)39)33-35-28(20-44-33)24-5-4-6-27(34)31(24)43-19-21-15-22-7-11-36(23-9-13-41-14-10-23)17-26(22)29(16-21)40-2;1-39-28-15-20(14-21-6-10-35(16-25(21)28)22-8-12-41-13-9-22)18-42-30-23(4-3-5-26(30)33)27-19-43-32(34-27)36-11-7-24(31(37)38)29(17-36)40-2/h3-10,26-27,31H,11-22H2,1-2H3,(H,41,42);4-9,18-19,25,27,32H,3,10-17,20-22H2,1-2H3,(H,40,41);3-10,24-25,29H,11-20H2,1-2H3,(H,39,40);4-6,15-16,20,23,25,30H,3,7-14,17-19H2,1-2H3,(H,38,39);3-5,14-15,19,22,24,29H,6-13,16-18H2,1-2H3,(H,37,38)/t26-,31+,36+;27?,32-;24-,29+,34+;25-,30+;24-,29+/m01011/s1
InChIKeyAAZWDXKKUVHJGA-AWHPZOOESA-N
XLogP27.04
TPSA449.49 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003110.04
LogP ≤ 527.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-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)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 157058244) is (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CCO[C@@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CCC1C(=O)O.CCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is AAZWDXKKUVHJGA-AWHPZOOESA-N. The full InChI is InChI=1S/C36H42FN3O5.C35H42ClN3O6.C34H38FN3O5.C33H40ClN3O6S.C32H38ClN3O6S/c1-23-5-3-6-29(30-7-4-8-32(38-30)40-20-26-19-36(26,35(41)42)31(40)22-43-2)34(23)45-21-25-10-9-24-11-15-39(16-12-28(24)33(25)37)27-13-17-44-18-14-27;1-3-44-32-21-39(15-11-27(32)35(40)41)33-9-5-8-30(37-33)26-6-4-7-29(36)34(26)45-22-23-18-24-10-14-38(25-12-16-43-17-13-25)20-28(24)31(19-23)42-2;1-21-5-3-6-27(28-7-4-8-30(36-28)38-16-24-15-34(24,33(39)40)29(38)20-41-2)32(21)43-17-23-10-9-22-11-13-37(25-18-42-19-25)14-12-26(22)31(23)35;1-3-42-30-18-37(12-8-25(30)32(38)39)33-35-28(20-44-33)24-5-4-6-27(34)31(24)43-19-21-15-22-7-11-36(23-9-13-41-14-10-23)17-26(22)29(16-21)40-2;1-39-28-15-20(14-21-6-10-35(16-25(21)28)22-8-12-41-13-9-22)18-42-30-23(4-3-5-26(30)33)27-19-43-32(34-27)36-11-7-24(31(37)38)29(17-36)40-2/h3-10,26-27,31H,11-22H2,1-2H3,(H,41,42);4-9,18-19,25,27,32H,3,10-17,20-22H2,1-2H3,(H,40,41);3-10,24-25,29H,11-20H2,1-2H3,(H,39,40);4-6,15-16,20,23,25,30H,3,7-14,17-19H2,1-2H3,(H,38,39);3-5,14-15,19,22,24,29H,6-13,16-18H2,1-2H3,(H,37,38)/t26-,31+,36+;27?,32-;24-,29+,34+;25-,30+;24-,29+/m01011/s1.
What are the key properties of (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 3110.04 g/mol, XLogP of 27.04, 47 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-ethoxypiperidine-4-carboxylic acid;(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 157058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).