(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C206H250N18O30 — CID 157301626

IUPAC(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)CCC1C(=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
InChIInChI=1S/3C35H43N3O5.2C34H41N3O5.C33H39N3O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)38-17-13-30(35(39)40)32(21-38)41-3)34(23)43-22-26-11-10-25-20-37(16-12-28(25)24(26)2)27-14-18-42-19-15-27;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;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;1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(21-37)40-2)33(23)42-22-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27;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;1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,27,30,32H,12-22H2,1-3H3,(H,39,40);4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39);3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39);4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t30-,32+;29-,33+;28-,33+;29?,31-;28-,32+;28?,30-/m011111/s1
InChIKeyBBYUFALENNMUFV-MJYUFINMSA-N
MW3458.36 g/mol
LogP31.05
Rot. Bonds48

About (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 157301626) has the molecular formula C206H250N18O30 and a molecular weight of 3458.36 g/mol. Its IUPAC name is (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID157301626
Molecular FormulaC206H250N18O30
Molecular Weight3458.36 g/mol
Exact Mass3455.86
IUPAC Name(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)CCC1C(=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
InChIInChI=1S/3C35H43N3O5.2C34H41N3O5.C33H39N3O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)38-17-13-30(35(39)40)32(21-38)41-3)34(23)43-22-26-11-10-25-20-37(16-12-28(25)24(26)2)27-14-18-42-19-15-27;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;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;1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(21-37)40-2)33(23)42-22-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27;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;1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,27,30,32H,12-22H2,1-3H3,(H,39,40);4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39);3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39);4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t30-,32+;29-,33+;28-,33+;29?,31-;28-,32+;28?,30-/m011111/s1
InChIKeyBBYUFALENNMUFV-MJYUFINMSA-N
XLogP31.05
TPSA506.16 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003458.36
LogP ≤ 531.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 157301626) is (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[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 (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[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(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CCC1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)CCC1C(=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.
What is the InChIKey of (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is BBYUFALENNMUFV-MJYUFINMSA-N. The full InChI is InChI=1S/3C35H43N3O5.2C34H41N3O5.C33H39N3O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)38-17-13-30(35(39)40)32(21-38)41-3)34(23)43-22-26-11-10-25-20-37(16-12-28(25)24(26)2)27-14-18-42-19-15-27;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;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;1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(21-37)40-2)33(23)42-22-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27;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;1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,27,30,32H,12-22H2,1-3H3,(H,39,40);4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40);4-8,17-19,27-28,33H,9-16,20-22H2,1-3H3,(H,39,40);3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39);3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39);4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t30-,32+;29-,33+;28-,33+;29?,31-;28-,32+;28?,30-/m011111/s1.
What are the key properties of (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 3458.36 g/mol, XLogP of 31.05, 48 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methoxy-1-[6-[3-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-[[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-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-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-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157301626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).