[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate

C33H48N2O6 — CID 162793654

IUPAC[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CCCCCC(CC(C)C)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C33H48N2O6/c1-21(2)15-24-9-7-6-8-10-27(16-24)31(41-23(4)37)19-28(40-22(3)36)12-11-25-17-32(39-5)30(38)20-29(25)26-13-14-35-33(34)18-26/h13-14,17-18,20-21,24,27-28,31,38H,6-12,15-16,19H2,1-5H3,(H2,34,35)
InChIKeyMWIUMEKXWRIVFL-UHFFFAOYSA-N
MW568.76 g/mol
LogP6.86
Rot. Bonds12

About [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 162793654) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
PubChem CID162793654
Molecular FormulaC33H48N2O6
Molecular Weight568.76 g/mol
Exact Mass568.35
IUPAC Name[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CCCCCC(CC(C)C)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C33H48N2O6/c1-21(2)15-24-9-7-6-8-10-27(16-24)31(41-23(4)37)19-28(40-22(3)36)12-11-25-17-32(39-5)30(38)20-29(25)26-13-14-35-33(34)18-26/h13-14,17-18,20-21,24,27-28,31,38H,6-12,15-16,19H2,1-5H3,(H2,34,35)
InChIKeyMWIUMEKXWRIVFL-UHFFFAOYSA-N
XLogP6.86
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 162794864
[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
CID 162806975
[5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-(2-hydroxycyclohexyl)hexan-3-yl] acetate
CID 162806974
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
CID 162791990
[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163128756
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
CID 163134408
[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
CID 163117298
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
CID 163129747
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
CID 163019091
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
CID 163127780

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate (CID 162793654) is [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate is COc1cc(CCC(CC(OC(C)=O)C2CCCCCC(CC(C)C)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O.
What is the InChIKey of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate?
The InChIKey is MWIUMEKXWRIVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-21(2)15-24-9-7-6-8-10-27(16-24)31(41-23(4)37)19-28(40-22(3)36)12-11-25-17-32(39-5)30(38)20-29(25)26-13-14-35-33(34)18-26/h13-14,17-18,20-21,24,27-28,31,38H,6-12,15-16,19H2,1-5H3,(H2,34,35).
What are the key properties of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 568.76 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 162793654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).