1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea

C14H22N4O3 — CID 3557872

IUPAC1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CCN2C(=O)C(C(C)C)NC(=O)C12
InChIInChI=1S/C14H22N4O3/c1-4-6-15-14(21)16-9-5-7-18-11(9)12(19)17-10(8(2)3)13(18)20/h4,8-11H,1,5-7H2,2-3H3,(H,17,19)(H2,15,16,21)
InChIKeyXKAXVGTZTYKSFO-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.40
Rot. Bonds4

About 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea

1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea (PubChem CID 3557872) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea
PubChem CID3557872
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CCN2C(=O)C(C(C)C)NC(=O)C12
InChIInChI=1S/C14H22N4O3/c1-4-6-15-14(21)16-9-5-7-18-11(9)12(19)17-10(8(2)3)13(18)20/h4,8-11H,1,5-7H2,2-3H3,(H,17,19)(H2,15,16,21)
InChIKeyXKAXVGTZTYKSFO-UHFFFAOYSA-N
XLogP-0.40
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
CID 11865770
(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865820
8-(Cyclobutanecarbonyl)-2-methyl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823943
2-Methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823944
8-(Cyclobutanecarbonyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478703
N-ethyl-4-prop-2-enyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
CID 24730450
1-(1,4-Dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea
CID 3786272
3,5-ditert-butyl-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridine-2,4-dione
CID 59067699
8-Pent-4-enoyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166345
1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 68764210
3-Oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 68842121
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
CID 70315232

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea (CID 3557872) is 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea is C=CCNC(=O)NC1CCN2C(=O)C(C(C)C)NC(=O)C12.
What is the InChIKey of 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea?
The InChIKey is XKAXVGTZTYKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-6-15-14(21)16-9-5-7-18-11(9)12(19)17-10(8(2)3)13(18)20/h4,8-11H,1,5-7H2,2-3H3,(H,17,19)(H2,15,16,21).
What are the key properties of 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea?
1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea has a molecular weight of 294.36 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea is sourced from PubChem (CID 3557872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).