(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C208H242N18O30 — CID 157068107

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/2C36H43N3O5.C35H41N3O5.2C34H39N3O5.C33H37N3O5/c1-23-6-4-7-29(31-8-5-9-33(37-31)39-19-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-25-16-24(2)30-20-38(13-10-26(30)17-25)28-11-14-43-15-12-28;1-23-6-4-7-30(31-8-5-9-33(37-31)39-20-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-26-11-10-25-19-38(15-12-29(25)24(26)2)28-13-16-43-17-14-28;1-23-5-3-6-29(30-7-4-8-32(36-30)38-20-27-18-35(27,34(39)40)31(38)22-41-2)33(23)43-21-24-9-10-26-19-37(14-11-25(26)17-24)28-12-15-42-16-13-28;1-21-6-4-7-28(29-8-5-9-31(35-29)37-16-25-14-34(25,33(38)39)30(37)20-40-3)32(21)42-17-24-11-10-23-15-36(26-18-41-19-26)13-12-27(23)22(24)2;1-22-5-3-6-28(29-7-4-8-31(35-29)37-18-26-16-34(26,33(38)39)30(37)21-40-2)32(22)42-19-23-9-10-25-17-36(13-11-24(25)15-23)27-12-14-41-20-27;1-21-5-3-6-27(28-7-4-8-30(34-28)36-16-25-14-33(25,32(37)38)29(36)20-39-2)31(21)41-17-22-9-10-24-15-35(26-18-40-19-26)12-11-23(24)13-22/h4-9,16-17,27-28,32H,10-15,18-22H2,1-3H3,(H,40,41);4-11,27-28,32H,12-22H2,1-3H3,(H,40,41);3-10,17,27-28,31H,11-16,18-22H2,1-2H3,(H,39,40);4-11,25-26,30H,12-20H2,1-3H3,(H,38,39);3-10,15,26-27,30H,11-14,16-21H2,1-2H3,(H,38,39);3-10,13,25-26,29H,11-12,14-20H2,1-2H3,(H,37,38)/t2*27-,32+,36+;27-,31+,35+;25-,30+,34+;26-,27?,30+,34+;25-,29+,33+/m000000/s1
InChIKeyACCNWQWICUMWGD-BFLXOEKWSA-N
MW3474.32 g/mol
LogP29.57
Rot. Bonds54

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 157068107) has the molecular formula C208H242N18O30 and a molecular weight of 3474.32 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID157068107
Molecular FormulaC208H242N18O30
Molecular Weight3474.32 g/mol
Exact Mass3471.80
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/2C36H43N3O5.C35H41N3O5.2C34H39N3O5.C33H37N3O5/c1-23-6-4-7-29(31-8-5-9-33(37-31)39-19-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-25-16-24(2)30-20-38(13-10-26(30)17-25)28-11-14-43-15-12-28;1-23-6-4-7-30(31-8-5-9-33(37-31)39-20-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-26-11-10-25-19-38(15-12-29(25)24(26)2)28-13-16-43-17-14-28;1-23-5-3-6-29(30-7-4-8-32(36-30)38-20-27-18-35(27,34(39)40)31(38)22-41-2)33(23)43-21-24-9-10-26-19-37(14-11-25(26)17-24)28-12-15-42-16-13-28;1-21-6-4-7-28(29-8-5-9-31(35-29)37-16-25-14-34(25,33(38)39)30(37)20-40-3)32(21)42-17-24-11-10-23-15-36(26-18-41-19-26)13-12-27(23)22(24)2;1-22-5-3-6-28(29-7-4-8-31(35-29)37-18-26-16-34(26,33(38)39)30(37)21-40-2)32(22)42-19-23-9-10-25-17-36(13-11-24(25)15-23)27-12-14-41-20-27;1-21-5-3-6-27(28-7-4-8-30(34-28)36-16-25-14-33(25,32(37)38)29(36)20-39-2)31(21)41-17-22-9-10-24-15-35(26-18-40-19-26)12-11-23(24)13-22/h4-9,16-17,27-28,32H,10-15,18-22H2,1-3H3,(H,40,41);4-11,27-28,32H,12-22H2,1-3H3,(H,40,41);3-10,17,27-28,31H,11-16,18-22H2,1-2H3,(H,39,40);4-11,25-26,30H,12-20H2,1-3H3,(H,38,39);3-10,15,26-27,30H,11-14,16-21H2,1-2H3,(H,38,39);3-10,13,25-26,29H,11-12,14-20H2,1-2H3,(H,37,38)/t2*27-,32+,36+;27-,31+,35+;25-,30+,34+;26-,27?,30+,34+;25-,29+,33+/m000000/s1
InChIKeyACCNWQWICUMWGD-BFLXOEKWSA-N
XLogP29.57
TPSA506.16 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds54
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003474.32
LogP ≤ 529.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]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 (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 157068107) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is ACCNWQWICUMWGD-BFLXOEKWSA-N. The full InChI is InChI=1S/2C36H43N3O5.C35H41N3O5.2C34H39N3O5.C33H37N3O5/c1-23-6-4-7-29(31-8-5-9-33(37-31)39-19-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-25-16-24(2)30-20-38(13-10-26(30)17-25)28-11-14-43-15-12-28;1-23-6-4-7-30(31-8-5-9-33(37-31)39-20-27-18-36(27,35(40)41)32(39)22-42-3)34(23)44-21-26-11-10-25-19-38(15-12-29(25)24(26)2)28-13-16-43-17-14-28;1-23-5-3-6-29(30-7-4-8-32(36-30)38-20-27-18-35(27,34(39)40)31(38)22-41-2)33(23)43-21-24-9-10-26-19-37(14-11-25(26)17-24)28-12-15-42-16-13-28;1-21-6-4-7-28(29-8-5-9-31(35-29)37-16-25-14-34(25,33(38)39)30(37)20-40-3)32(21)42-17-24-11-10-23-15-36(26-18-41-19-26)13-12-27(23)22(24)2;1-22-5-3-6-28(29-7-4-8-31(35-29)37-18-26-16-34(26,33(38)39)30(37)21-40-2)32(22)42-19-23-9-10-25-17-36(13-11-24(25)15-23)27-12-14-41-20-27;1-21-5-3-6-27(28-7-4-8-30(34-28)36-16-25-14-33(25,32(37)38)29(36)20-39-2)31(21)41-17-22-9-10-24-15-35(26-18-40-19-26)12-11-23(24)13-22/h4-9,16-17,27-28,32H,10-15,18-22H2,1-3H3,(H,40,41);4-11,27-28,32H,12-22H2,1-3H3,(H,40,41);3-10,17,27-28,31H,11-16,18-22H2,1-2H3,(H,39,40);4-11,25-26,30H,12-20H2,1-3H3,(H,38,39);3-10,15,26-27,30H,11-14,16-21H2,1-2H3,(H,38,39);3-10,13,25-26,29H,11-12,14-20H2,1-2H3,(H,37,38)/t2*27-,32+,36+;27-,31+,35+;25-,30+,34+;26-,27?,30+,34+;25-,29+,33+/m000000/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 3474.32 g/mol, XLogP of 29.57, 54 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 157068107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).