(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C236H261N27O24S — CID 161225723

IUPAC(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCOCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(Cc1cncn1C)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCNC2.Cc1csc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)n1.Cc1nccnc1C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1
InChIInChI=1S/C36H39N5O3.C36H38N4O3.C34H37N5O3.C34H36N4O3S.C34H41N3O5.C33H39N3O4.C29H31N3O3/c1-23-27(12-11-26-20-40(17-13-29(23)26)25(3)34-24(2)37-15-16-38-34)22-44-32-9-5-4-7-30(32)31-8-6-10-33(39-31)41-18-14-36(35(42)43)19-28(36)21-41;1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40;1-23-25(11-10-24-18-38(14-12-28(23)24)20-27-17-35-22-37(27)2)21-42-31-8-4-3-6-29(31)30-7-5-9-32(36-30)39-15-13-34(33(40)41)16-26(34)19-39;1-22-21-42-32(35-22)19-37-14-12-27-23(2)25(11-10-24(27)17-37)20-41-30-8-4-3-6-28(30)29-7-5-9-31(36-29)38-15-13-34(33(39)40)16-26(34)18-38;1-22-6-4-7-27(30-8-5-9-32(35-30)36-15-12-28(34(38)39)31(20-36)40-3)33(22)42-21-25-11-10-24-18-37(19-29(24)23(25)2)26-13-16-41-17-14-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36;1-19-21(10-9-20-16-30-13-11-23(19)20)18-35-26-7-3-2-5-24(26)25-6-4-8-27(31-25)32-14-12-29(28(33)34)15-22(29)17-32/h4-12,15-16,25,28H,13-14,17-22H2,1-3H3,(H,42,43);3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42);3-11,17,22,26H,12-16,18-21H2,1-2H3,(H,40,41);3-11,21,26H,12-20H2,1-2H3,(H,39,40);4-11,26,28,31H,12-21H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38);2-10,22,30H,11-18H2,1H3,(H,33,34)/t2*25?,28-,36+;2*26-,34+;28-,31+;22?,26-,33+;22-,29+/m0000000/s1
InChIKeyUYCBJBAZADTOHD-WXUWZVEJSA-N
MW3891.92 g/mol
LogP39.37
Rot. Bonds55

About (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 161225723) has the molecular formula C236H261N27O24S and a molecular weight of 3891.92 g/mol. Its IUPAC name is (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID161225723
Molecular FormulaC236H261N27O24S
Molecular Weight3891.92 g/mol
Exact Mass3888.98
IUPAC Name(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCOCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(Cc1cncn1C)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCNC2.Cc1csc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)n1.Cc1nccnc1C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1
InChIInChI=1S/C36H39N5O3.C36H38N4O3.C34H37N5O3.C34H36N4O3S.C34H41N3O5.C33H39N3O4.C29H31N3O3/c1-23-27(12-11-26-20-40(17-13-29(23)26)25(3)34-24(2)37-15-16-38-34)22-44-32-9-5-4-7-30(32)31-8-6-10-33(39-31)41-18-14-36(35(42)43)19-28(36)21-41;1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40;1-23-25(11-10-24-18-38(14-12-28(23)24)20-27-17-35-22-37(27)2)21-42-31-8-4-3-6-29(31)30-7-5-9-32(36-30)39-15-13-34(33(40)41)16-26(34)19-39;1-22-21-42-32(35-22)19-37-14-12-27-23(2)25(11-10-24(27)17-37)20-41-30-8-4-3-6-28(30)29-7-5-9-31(36-29)38-15-13-34(33(39)40)16-26(34)18-38;1-22-6-4-7-27(30-8-5-9-32(35-30)36-15-12-28(34(38)39)31(20-36)40-3)33(22)42-21-25-11-10-24-18-37(19-29(24)23(25)2)26-13-16-41-17-14-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36;1-19-21(10-9-20-16-30-13-11-23(19)20)18-35-26-7-3-2-5-24(26)25-6-4-8-27(31-25)32-14-12-29(28(33)34)15-22(29)17-32/h4-12,15-16,25,28H,13-14,17-22H2,1-3H3,(H,42,43);3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42);3-11,17,22,26H,12-16,18-21H2,1-2H3,(H,40,41);3-11,21,26H,12-20H2,1-2H3,(H,39,40);4-11,26,28,31H,12-21H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38);2-10,22,30H,11-18H2,1H3,(H,33,34)/t2*25?,28-,36+;2*26-,34+;28-,31+;22?,26-,33+;22-,29+/m0000000/s1
InChIKeyUYCBJBAZADTOHD-WXUWZVEJSA-N
XLogP39.37
TPSA567.16 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds55
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003891.92
LogP ≤ 539.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Analyze (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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What is the IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 161225723) is (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is COCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(Cc1cncn1C)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCNC2.Cc1csc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)n1.Cc1nccnc1C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.
What is the InChIKey of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is UYCBJBAZADTOHD-WXUWZVEJSA-N. The full InChI is InChI=1S/C36H39N5O3.C36H38N4O3.C34H37N5O3.C34H36N4O3S.C34H41N3O5.C33H39N3O4.C29H31N3O3/c1-23-27(12-11-26-20-40(17-13-29(23)26)25(3)34-24(2)37-15-16-38-34)22-44-32-9-5-4-7-30(32)31-8-6-10-33(39-31)41-18-14-36(35(42)43)19-28(36)21-41;1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40;1-23-25(11-10-24-18-38(14-12-28(23)24)20-27-17-35-22-37(27)2)21-42-31-8-4-3-6-29(31)30-7-5-9-32(36-30)39-15-13-34(33(40)41)16-26(34)19-39;1-22-21-42-32(35-22)19-37-14-12-27-23(2)25(11-10-24(27)17-37)20-41-30-8-4-3-6-28(30)29-7-5-9-31(36-29)38-15-13-34(33(39)40)16-26(34)18-38;1-22-6-4-7-27(30-8-5-9-32(35-30)36-15-12-28(34(38)39)31(20-36)40-3)33(22)42-21-25-11-10-24-18-37(19-29(24)23(25)2)26-13-16-41-17-14-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36;1-19-21(10-9-20-16-30-13-11-23(19)20)18-35-26-7-3-2-5-24(26)25-6-4-8-27(31-25)32-14-12-29(28(33)34)15-22(29)17-32/h4-12,15-16,25,28H,13-14,17-22H2,1-3H3,(H,42,43);3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42);3-11,17,22,26H,12-16,18-21H2,1-2H3,(H,40,41);3-11,21,26H,12-20H2,1-2H3,(H,39,40);4-11,26,28,31H,12-21H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38);2-10,22,30H,11-18H2,1H3,(H,33,34)/t2*25?,28-,36+;2*26-,34+;28-,31+;22?,26-,33+;22-,29+/m0000000/s1.
What are the key properties of (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 3891.92 g/mol, XLogP of 39.37, 55 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[1-(3-methylpyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-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;(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 161225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).