(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C278H340N24O40 — CID 159424178

IUPAC(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H45N3O5.4C35H43N3O5.3C34H41N3O5/c1-24-7-10-33(31(21-24)32-5-4-6-35(37-32)39-18-13-30(36(40)41)34(22-39)42-3)44-23-27-9-8-26-11-16-38(17-12-29(26)25(27)2)28-14-19-43-20-15-28;2*1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27;2*1-23-7-8-32(29(17-23)31-5-4-6-34(36-31)38-14-10-28(35(39)40)33(21-38)41-3)43-22-25-18-24(2)30-20-37(13-9-26(30)19-25)27-11-15-42-16-12-27;1-22-7-8-31(42-20-24-16-23(2)29-18-36(12-9-25(29)17-24)26-11-14-41-21-26)28(15-22)30-5-4-6-33(35-30)37-13-10-27(34(38)39)32(19-37)40-3;2*1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h4-10,21,28,30,34H,11-20,22-23H2,1-3H3,(H,40,41);2*4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);2*4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);4-8,15-17,26-27,32H,9-14,18-21H2,1-3H3,(H,38,39);2*3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t30-,34+;2*29-,33+;2*28-,33+;26?,27-,32+;28?,32-;28-,32+/m11010011/s1
InChIKeyLQDGKYYQOQJKDD-FGRUUKFISA-N
MW4657.91 g/mol
LogP42.30
Rot. Bonds64

About (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 159424178) has the molecular formula C278H340N24O40 and a molecular weight of 4657.91 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID159424178
Molecular FormulaC278H340N24O40
Molecular Weight4657.91 g/mol
Exact Mass4654.53
IUPAC Name(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H45N3O5.4C35H43N3O5.3C34H41N3O5/c1-24-7-10-33(31(21-24)32-5-4-6-35(37-32)39-18-13-30(36(40)41)34(22-39)42-3)44-23-27-9-8-26-11-16-38(17-12-29(26)25(27)2)28-14-19-43-20-15-28;2*1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27;2*1-23-7-8-32(29(17-23)31-5-4-6-34(36-31)38-14-10-28(35(39)40)33(21-38)41-3)43-22-25-18-24(2)30-20-37(13-9-26(30)19-25)27-11-15-42-16-12-27;1-22-7-8-31(42-20-24-16-23(2)29-18-36(12-9-25(29)17-24)26-11-14-41-21-26)28(15-22)30-5-4-6-33(35-30)37-13-10-27(34(38)39)32(19-37)40-3;2*1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h4-10,21,28,30,34H,11-20,22-23H2,1-3H3,(H,40,41);2*4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);2*4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);4-8,15-17,26-27,32H,9-14,18-21H2,1-3H3,(H,38,39);2*3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t30-,34+;2*29-,33+;2*28-,33+;26?,27-,32+;28?,32-;28-,32+/m11010011/s1
InChIKeyLQDGKYYQOQJKDD-FGRUUKFISA-N
XLogP42.30
TPSA674.88 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds64
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004657.91
LogP ≤ 542.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Analyze (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 159424178) is (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is LQDGKYYQOQJKDD-FGRUUKFISA-N. The full InChI is InChI=1S/C36H45N3O5.4C35H43N3O5.3C34H41N3O5/c1-24-7-10-33(31(21-24)32-5-4-6-35(37-32)39-18-13-30(36(40)41)34(22-39)42-3)44-23-27-9-8-26-11-16-38(17-12-29(26)25(27)2)28-14-19-43-20-15-28;2*1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27;2*1-23-7-8-32(29(17-23)31-5-4-6-34(36-31)38-14-10-28(35(39)40)33(21-38)41-3)43-22-25-18-24(2)30-20-37(13-9-26(30)19-25)27-11-15-42-16-12-27;1-22-7-8-31(42-20-24-16-23(2)29-18-36(12-9-25(29)17-24)26-11-14-41-21-26)28(15-22)30-5-4-6-33(35-30)37-13-10-27(34(38)39)32(19-37)40-3;2*1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h4-10,21,28,30,34H,11-20,22-23H2,1-3H3,(H,40,41);2*4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);2*4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);4-8,15-17,26-27,32H,9-14,18-21H2,1-3H3,(H,38,39);2*3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t30-,34+;2*29-,33+;2*28-,33+;26?,27-,32+;28?,32-;28-,32+/m11010011/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 4657.91 g/mol, XLogP of 42.30, 64 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159424178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).