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

C17H21N3O3 — CID 3691257

IUPACN-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide
SMILESCC(C)C1NC(=O)C2C(NC(=O)c3ccccc3)CCN2C1=O
InChIInChI=1S/C17H21N3O3/c1-10(2)13-17(23)20-9-8-12(14(20)16(22)19-13)18-15(21)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVDVXHMRDEHSNCZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.54
Rot. Bonds3

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

N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide (PubChem CID 3691257) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide.

Molecular Properties

Compound NameN-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide
PubChem CID3691257
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide
SMILESCC(C)C1NC(=O)C2C(NC(=O)c3ccccc3)CCN2C1=O
InChIInChI=1S/C17H21N3O3/c1-10(2)13-17(23)20-9-8-12(14(20)16(22)19-13)18-15(21)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVDVXHMRDEHSNCZ-UHFFFAOYSA-N
XLogP0.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
CID 4204418
N-[(3S,8S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]pyrazine-2-carboxamide
CID 162810844
N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide
CID 102565357
3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide
CID 163133591
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
N-[(1S,6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]benzamide
CID 44634035
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide?
The IUPAC name of N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide (CID 3691257) is N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide.
What is the SMILES notation for N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide?
The canonical SMILES for N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide is CC(C)C1NC(=O)C2C(NC(=O)c3ccccc3)CCN2C1=O.
What is the InChIKey of N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide?
The InChIKey is VDVXHMRDEHSNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)13-17(23)20-9-8-12(14(20)16(22)19-13)18-15(21)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide?
N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide has a molecular weight of 315.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide is sourced from PubChem (CID 3691257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).