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

C15H19N3O3 — CID 82855959

IUPAC2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCOc1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1N
InChIInChI=1S/C15H19N3O3/c1-21-13-4-2-10(8-12(13)16)15(20)17-6-7-18-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9,16H2,1H3
InChIKeyLEFVMAZFHXYFSD-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.72
Rot. Bonds2

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

2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82855959) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82855959
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCOc1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1N
InChIInChI=1S/C15H19N3O3/c1-21-13-4-2-10(8-12(13)16)15(20)17-6-7-18-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9,16H2,1H3
InChIKeyLEFVMAZFHXYFSD-UHFFFAOYSA-N
XLogP0.72
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856756
2-(2-amino-5-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856490
(3-amino-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16786462
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
(3-amino-4-methoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955038
(3-amino-4-methoxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407320
2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
(3-amino-4-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585621
(3-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66393989

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82855959) is 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is COc1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1N.
What is the InChIKey of 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is LEFVMAZFHXYFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-13-4-2-10(8-12(13)16)15(20)17-6-7-18-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9,16H2,1H3.
What are the key properties of 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 289.33 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82855959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).