[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate

C33H34N2O8 — CID 10603424

IUPAC[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate
SMILESCOc1cc(Cc2ncc(Cc3cc4c(c(C)c3OC(C)=O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC
InChIInChI=1S/C33H34N2O8/c1-19-29(39-5)24(14-27(38-4)31(19)40-6)13-26-33(37)35(17-22-10-8-7-9-11-22)25(16-34-26)12-23-15-28-32(42-18-41-28)20(2)30(23)43-21(3)36/h7-11,14-16H,12-13,17-18H2,1-6H3
InChIKeyPXAUQWQBEIWXDI-UHFFFAOYSA-N
MW586.64 g/mol
LogP4.77
Rot. Bonds10

About [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate

[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate (PubChem CID 10603424) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate
PubChem CID10603424
Molecular FormulaC33H34N2O8
Molecular Weight586.64 g/mol
Exact Mass586.23
IUPAC Name[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate
SMILESCOc1cc(Cc2ncc(Cc3cc4c(c(C)c3OC(C)=O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC
InChIInChI=1S/C33H34N2O8/c1-19-29(39-5)24(14-27(38-4)31(19)40-6)13-26-33(37)35(17-22-10-8-7-9-11-22)25(16-34-26)12-23-15-28-32(42-18-41-28)20(2)30(23)43-21(3)36/h7-11,14-16H,12-13,17-18H2,1-6H3
InChIKeyPXAUQWQBEIWXDI-UHFFFAOYSA-N
XLogP4.77
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate with MolForge

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Related Compounds

1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one
CID 10578455
propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate
CID 10770631
(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate
CID 177422455
[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate
CID 59854649
(4-acetyloxy-3-methoxy-2-methyl-6-phenylmethoxynaphthalen-1-yl) acetate
CID 19873071
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate
CID 157107113
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 57051435
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806

Frequently Asked Questions

What is the IUPAC name of [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate (CID 10603424) is [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate is COc1cc(Cc2ncc(Cc3cc4c(c(C)c3OC(C)=O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC.
What is the InChIKey of [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate?
The InChIKey is PXAUQWQBEIWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-19-29(39-5)24(14-27(38-4)31(19)40-6)13-26-33(37)35(17-22-10-8-7-9-11-22)25(16-34-26)12-23-15-28-32(42-18-41-28)20(2)30(23)43-21(3)36/h7-11,14-16H,12-13,17-18H2,1-6H3.
What are the key properties of [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate?
[6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate has a molecular weight of 586.64 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-benzyl-6-oxo-5-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-yl]methyl]-4-methyl-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 10603424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).