2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

C36H51N3O8 — CID 163151339

IUPAC2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
SMILESCOc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OCC4NC(C)CCC4CC4=CCNC(N)=C4)c3)O2)ccc1O
InChIInChI=1S/C36H51N3O8/c1-21-4-7-24(14-23-10-12-38-34(37)16-23)28(39-21)20-46-33-18-25(17-32(45-3)35(33)43)36-27(11-13-40)30(42)19-26(47-36)8-5-22-6-9-29(41)31(15-22)44-2/h6,9-10,15-18,21,24,26-28,30,36,38-43H,4-5,7-8,11-14,19-20,37H2,1-3H3
InChIKeyNKYZYKCPEPBHBJ-UHFFFAOYSA-N
MW653.82 g/mol
LogP3.79
Rot. Bonds13

About 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (PubChem CID 163151339) has the molecular formula C36H51N3O8 and a molecular weight of 653.82 g/mol. Its IUPAC name is 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

Molecular Properties

Compound Name2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
PubChem CID163151339
Molecular FormulaC36H51N3O8
Molecular Weight653.82 g/mol
Exact Mass653.37
IUPAC Name2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
SMILESCOc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OCC4NC(C)CCC4CC4=CCNC(N)=C4)c3)O2)ccc1O
InChIInChI=1S/C36H51N3O8/c1-21-4-7-24(14-23-10-12-38-34(37)16-23)28(39-21)20-46-33-18-25(17-32(45-3)35(33)43)36-27(11-13-40)30(42)19-26(47-36)8-5-22-6-9-29(41)31(15-22)44-2/h6,9-10,15-18,21,24,26-28,30,36,38-43H,4-5,7-8,11-14,19-20,37H2,1-3H3
InChIKeyNKYZYKCPEPBHBJ-UHFFFAOYSA-N
XLogP3.79
TPSA167.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 53.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[[3-[(2-amino-4-pyridinyl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162793833
2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
CID 162833316
10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
CID 163166597
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305
(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162866999
10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
CID 163134621
2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid
CID 163156305
2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid
CID 163149424
(6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
CID 162853261
2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
CID 163144695
1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid
CID 162954647
(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162874747

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The IUPAC name of 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (CID 163151339) is 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.
What is the SMILES notation for 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The canonical SMILES for 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is COc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OCC4NC(C)CCC4CC4=CCNC(N)=C4)c3)O2)ccc1O.
What is the InChIKey of 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The InChIKey is NKYZYKCPEPBHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O8/c1-21-4-7-24(14-23-10-12-38-34(37)16-23)28(39-21)20-46-33-18-25(17-32(45-3)35(33)43)36-27(11-13-40)30(42)19-26(47-36)8-5-22-6-9-29(41)31(15-22)44-2/h6,9-10,15-18,21,24,26-28,30,36,38-43H,4-5,7-8,11-14,19-20,37H2,1-3H3.
What are the key properties of 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol has a molecular weight of 653.82 g/mol, XLogP of 3.79, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is sourced from PubChem (CID 163151339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).