(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C17H17N3O5 — CID 7682566

IUPAC(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O
InChIInChI=1S/C17H17N3O5/c1-2-5-20-16(22)12-9-18(6-7-19(12)17(20)23)15(21)11-3-4-13-14(8-11)25-10-24-13/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1
InChIKeyJPYRRWDBFOWPEF-LBPRGKRZSA-N
MW343.34 g/mol
LogP0.69
Rot. Bonds3

About (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7682566) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7682566
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O
InChIInChI=1S/C17H17N3O5/c1-2-5-20-16(22)12-9-18(6-7-19(12)17(20)23)15(21)11-3-4-13-14(8-11)25-10-24-13/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1
InChIKeyJPYRRWDBFOWPEF-LBPRGKRZSA-N
XLogP0.69
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7675129
7-(1,3-benzodioxole-5-carbonyl)-2-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 163016908
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7682566) is (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C=CCN1C(=O)[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O.
What is the InChIKey of (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is JPYRRWDBFOWPEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-5-20-16(22)12-9-18(6-7-19(12)17(20)23)15(21)11-3-4-13-14(8-11)25-10-24-13/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1.
What are the key properties of (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 343.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7682566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).