(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H22N2O4 — CID 137341951

IUPAC(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OC
InChIInChI=1S/C17H22N2O4/c1-11-16(20)18-8-4-5-13(18)10-19(11)17(21)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m1/s1
InChIKeyZBMBEDYBURICLF-DGCLKSJQSA-N
MW318.37 g/mol
LogP1.54
Rot. Bonds3

About (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137341951) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137341951
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OC
InChIInChI=1S/C17H22N2O4/c1-11-16(20)18-8-4-5-13(18)10-19(11)17(21)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m1/s1
InChIKeyZBMBEDYBURICLF-DGCLKSJQSA-N
XLogP1.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335564
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322610

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137341951) is (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(C(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OC.
What is the InChIKey of (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is ZBMBEDYBURICLF-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-16(20)18-8-4-5-13(18)10-19(11)17(21)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 318.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137341951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).