methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate

C22H21N3O6 — CID 24735090

IUPACmethyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3CN(Cc4ccc5c(c4)OCO5)CCN3C2=O)c1
InChIInChI=1S/C22H21N3O6/c1-29-21(27)15-3-2-4-16(10-15)25-20(26)17-12-23(7-8-24(17)22(25)28)11-14-5-6-18-19(9-14)31-13-30-18/h2-6,9-10,17H,7-8,11-13H2,1H3
InChIKeyRGSPTKMDMBCCCL-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate

methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate (PubChem CID 24735090) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate
PubChem CID24735090
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3CN(Cc4ccc5c(c4)OCO5)CCN3C2=O)c1
InChIInChI=1S/C22H21N3O6/c1-29-21(27)15-3-2-4-16(10-15)25-20(26)17-12-23(7-8-24(17)22(25)28)11-14-5-6-18-19(9-14)31-13-30-18/h2-6,9-10,17H,7-8,11-13H2,1H3
InChIKeyRGSPTKMDMBCCCL-UHFFFAOYSA-N
XLogP1.85
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109125
7-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24735104
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate
CID 58257327
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
methyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 2949727
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171059
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1303530
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
methyl 3-[1'-(1,3-benzodioxol-5-ylmethyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-carbonyl]benzoate
CID 163009071
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate (CID 24735090) is methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate is COC(=O)c1cccc(N2C(=O)C3CN(Cc4ccc5c(c4)OCO5)CCN3C2=O)c1.
What is the InChIKey of methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate?
The InChIKey is RGSPTKMDMBCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-29-21(27)15-3-2-4-16(10-15)25-20(26)17-12-23(7-8-24(17)22(25)28)11-14-5-6-18-19(9-14)31-13-30-18/h2-6,9-10,17H,7-8,11-13H2,1H3.
What are the key properties of methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate?
methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate is sourced from PubChem (CID 24735090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).