[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate

C29H45N3O6 — CID 163151908

IUPAC[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
SMILESCCCCCC(CC(CCc1cc(CC2=CCNC(NCNC)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H45N3O6/c1-6-7-8-9-25(37-20(2)33)18-26(38-21(3)34)11-10-22-14-24(29(35)27(16-22)36-5)15-23-12-13-31-28(17-23)32-19-30-4/h12,14,16-17,25-26,30-32,35H,6-11,13,15,18-19H2,1-5H3
InChIKeyNQQWQNTYGJWTEG-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.85
Rot. Bonds17

About [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate

[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate (PubChem CID 163151908) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
PubChem CID163151908
Molecular FormulaC29H45N3O6
Molecular Weight531.69 g/mol
Exact Mass531.33
IUPAC Name[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
SMILESCCCCCC(CC(CCc1cc(CC2=CCNC(NCNC)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H45N3O6/c1-6-7-8-9-25(37-20(2)33)18-26(38-21(3)34)11-10-22-14-24(29(35)27(16-22)36-5)15-23-12-13-31-28(17-23)32-19-30-4/h12,14,16-17,25-26,30-32,35H,6-11,13,15,18-19H2,1-5H3
InChIKeyNQQWQNTYGJWTEG-UHFFFAOYSA-N
XLogP3.85
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 163161452
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
CID 162825983
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
1-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]decane-3,5-dione
CID 163077627
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
CID 163097670
[8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163131204

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate?
The IUPAC name of [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate (CID 163151908) is [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate is CCCCCC(CC(CCc1cc(CC2=CCNC(NCNC)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate?
The InChIKey is NQQWQNTYGJWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-6-7-8-9-25(37-20(2)33)18-26(38-21(3)34)11-10-22-14-24(29(35)27(16-22)36-5)15-23-12-13-31-28(17-23)32-19-30-4/h12,14,16-17,25-26,30-32,35H,6-11,13,15,18-19H2,1-5H3.
What are the key properties of [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate?
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate has a molecular weight of 531.69 g/mol, XLogP of 3.85, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate is sourced from PubChem (CID 163151908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).