[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate

C27H31NO7 — CID 10504934

IUPAC[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate
SMILESCCCCn1ccc(-c2c(COC(C)=O)c(COC(C)=O)cc3cc(OC)c(OC)cc23)cc1=O
InChIInChI=1S/C27H31NO7/c1-6-7-9-28-10-8-19(13-26(28)31)27-22-14-25(33-5)24(32-4)12-20(22)11-21(15-34-17(2)29)23(27)16-35-18(3)30/h8,10-14H,6-7,9,15-16H2,1-5H3
InChIKeyLSEJUMNUHASGAV-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.61
Rot. Bonds10

About [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate

[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate (PubChem CID 10504934) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate
PubChem CID10504934
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate
SMILESCCCCn1ccc(-c2c(COC(C)=O)c(COC(C)=O)cc3cc(OC)c(OC)cc23)cc1=O
InChIInChI=1S/C27H31NO7/c1-6-7-9-28-10-8-19(13-26(28)31)27-22-14-25(33-5)24(32-4)12-20(22)11-21(15-34-17(2)29)23(27)16-35-18(3)30/h8,10-14H,6-7,9,15-16H2,1-5H3
InChIKeyLSEJUMNUHASGAV-UHFFFAOYSA-N
XLogP4.61
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate (CID 10504934) is [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate is CCCCn1ccc(-c2c(COC(C)=O)c(COC(C)=O)cc3cc(OC)c(OC)cc23)cc1=O.
What is the InChIKey of [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate?
The InChIKey is LSEJUMNUHASGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-6-7-9-28-10-8-19(13-26(28)31)27-22-14-25(33-5)24(32-4)12-20(22)11-21(15-34-17(2)29)23(27)16-35-18(3)30/h8,10-14H,6-7,9,15-16H2,1-5H3.
What are the key properties of [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate?
[3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate has a molecular weight of 481.55 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-4-(1-butyl-2-oxo-4-pyridinyl)-6,7-dimethoxynaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 10504934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).