2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C18H23N3O2 — CID 167746558

IUPAC2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESO=C(c1ccc(N2CCCC2)cc1)N1CC(=O)N2CCCC2C1
InChIInChI=1S/C18H23N3O2/c22-17-13-20(12-16-4-3-11-21(16)17)18(23)14-5-7-15(8-6-14)19-9-1-2-10-19/h5-8,16H,1-4,9-13H2
InChIKeyHMRPVECESCMHSJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.73
Rot. Bonds2

About 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 167746558) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID167746558
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESO=C(c1ccc(N2CCCC2)cc1)N1CC(=O)N2CCCC2C1
InChIInChI=1S/C18H23N3O2/c22-17-13-20(12-16-4-3-11-21(16)17)18(23)14-5-7-15(8-6-14)19-9-1-2-10-19/h5-8,16H,1-4,9-13H2
InChIKeyHMRPVECESCMHSJ-UHFFFAOYSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124952781
2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 167949331
N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127706362
[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124996356
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 90652516
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 167746558) is 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is O=C(c1ccc(N2CCCC2)cc1)N1CC(=O)N2CCCC2C1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is HMRPVECESCMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-17-13-20(12-16-4-3-11-21(16)17)18(23)14-5-7-15(8-6-14)19-9-1-2-10-19/h5-8,16H,1-4,9-13H2.
What are the key properties of 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 313.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 167746558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).