1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one

C31H32N2O7 — CID 10578455

IUPAC1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one
SMILESCOc1cc(Cc2ncc(Cc3cc4c(c(C)c3O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC
InChIInChI=1S/C31H32N2O7/c1-18-27(34)21(13-26-30(18)40-17-39-26)11-23-15-32-24(31(35)33(23)16-20-9-7-6-8-10-20)12-22-14-25(36-3)29(38-5)19(2)28(22)37-4/h6-10,13-15,34H,11-12,16-17H2,1-5H3
InChIKeyMDTGXRIQNRDMMU-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.55
Rot. Bonds9

About 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one

1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one (PubChem CID 10578455) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one.

Molecular Properties

Compound Name1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one
PubChem CID10578455
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one
SMILESCOc1cc(Cc2ncc(Cc3cc4c(c(C)c3O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC
InChIInChI=1S/C31H32N2O7/c1-18-27(34)21(13-26-30(18)40-17-39-26)11-23-15-32-24(31(35)33(23)16-20-9-7-6-8-10-20)12-22-14-25(36-3)29(38-5)19(2)28(22)37-4/h6-10,13-15,34H,11-12,16-17H2,1-5H3
InChIKeyMDTGXRIQNRDMMU-UHFFFAOYSA-N
XLogP4.55
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one with MolForge

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Related Compounds

[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
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
1-benzyl-4-hydroxy-3-methoxy-5,6-dimethylpyridin-2-one
CID 54710992
1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol
CID 162861312
(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methanol
CID 54539942
3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854757
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol
CID 136887049
2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265248
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706101
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
CID 54706102
1-benzyl-4-methoxy-2,3-dimethylindole
CID 102087023

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one?
The IUPAC name of 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) is 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one.
What is the SMILES notation for 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one?
The canonical SMILES for 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one is COc1cc(Cc2ncc(Cc3cc4c(c(C)c3O)OCO4)n(Cc3ccccc3)c2=O)c(OC)c(C)c1OC.
What is the InChIKey of 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one?
The InChIKey is MDTGXRIQNRDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-18-27(34)21(13-26-30(18)40-17-39-26)11-23-15-32-24(31(35)33(23)16-20-9-7-6-8-10-20)12-22-14-25(36-3)29(38-5)19(2)28(22)37-4/h6-10,13-15,34H,11-12,16-17H2,1-5H3.
What are the key properties of 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one?
1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one has a molecular weight of 544.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(6-hydroxy-7-methyl-1,3-benzodioxol-5-yl)methyl]-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]pyrazin-2-one is sourced from PubChem (CID 10578455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).