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

C34H45N3O7 — CID 162793833

IUPAC2-[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
SMILESCOc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CCC4Cc4ccnc(N)c4)c3)O2)ccc1O
InChIInChI=1S/C34H45N3O7/c1-20-4-7-23(12-22-10-11-36-33(35)14-22)27(37-20)19-43-32-16-24(15-31(42-3)34(32)40)29-18-25(38)17-26(44-29)8-5-21-6-9-28(39)30(13-21)41-2/h6,9-11,13-16,20,23,25-27,29,37-40H,4-5,7-8,12,17-19H2,1-3H3,(H2,35,36)
InChIKeyIITVZLJJWPWDMB-UHFFFAOYSA-N
MW607.75 g/mol
LogP4.68
Rot. Bonds11

About 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

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 (PubChem CID 162793833) has the molecular formula C34H45N3O7 and a molecular weight of 607.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162793833
Molecular FormulaC34H45N3O7
Molecular Weight607.75 g/mol
Exact Mass607.33
IUPAC Name2-[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
SMILESCOc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CCC4Cc4ccnc(N)c4)c3)O2)ccc1O
InChIInChI=1S/C34H45N3O7/c1-20-4-7-23(12-22-10-11-36-33(35)14-22)27(37-20)19-43-32-16-24(15-31(42-3)34(32)40)29-18-25(38)17-26(44-29)8-5-21-6-9-28(39)30(13-21)41-2/h6,9-11,13-16,20,23,25-27,29,37-40H,4-5,7-8,12,17-19H2,1-3H3,(H2,35,36)
InChIKeyIITVZLJJWPWDMB-UHFFFAOYSA-N
XLogP4.68
TPSA148.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
CID 162918672
3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793823
(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793447
(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
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
(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
5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
CID 163099811
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,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
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CCC4Cc4ccnc(N)c4)c3)O2)ccc1O.
What is the InChIKey of 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?
The InChIKey is IITVZLJJWPWDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7/c1-20-4-7-23(12-22-10-11-36-33(35)14-22)27(37-20)19-43-32-16-24(15-31(42-3)34(32)40)29-18-25(38)17-26(44-29)8-5-21-6-9-28(39)30(13-21)41-2/h6,9-11,13-16,20,23,25-27,29,37-40H,4-5,7-8,12,17-19H2,1-3H3,(H2,35,36).
What are the key properties of 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?
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 has a molecular weight of 607.75 g/mol, XLogP of 4.68, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162793833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).