(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C15H19N3O3 — CID 26763183

IUPAC(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@@H](N)CCN3C2=O)cc1
InChIInChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19)/t11-,12-,13-/m0/s1
InChIKeyQIPDCLRANDAJOY-AVGNSLFASA-N
MW289.33 g/mol
LogP-0.34
Rot. Bonds3

About (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 26763183) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID26763183
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@@H](N)CCN3C2=O)cc1
InChIInChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19)/t11-,12-,13-/m0/s1
InChIKeyQIPDCLRANDAJOY-AVGNSLFASA-N
XLogP-0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851
(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
(7S,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
CID 163165483
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856616
(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 167807020
(8S)-8-[(4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 131931832
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462041
(5S)-5-[(4-methoxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 59883960

Frequently Asked Questions

What is the IUPAC name of (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 26763183) is (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@@H](N)CCN3C2=O)cc1.
What is the InChIKey of (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QIPDCLRANDAJOY-AVGNSLFASA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19)/t11-,12-,13-/m0/s1.
What are the key properties of (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 289.33 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 26763183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).