(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C20H27N3O3 — CID 56859130

IUPAC(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1ccc(C(=O)N2CCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C20H27N3O3/c1-4-14-5-7-15(8-6-14)19(25)22-9-10-23-17(12-22)18(24)21-16(20(23)26)11-13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyHPKOCZIJVFNSMB-IAGOWNOFSA-N
MW357.45 g/mol
LogP1.45
Rot. Bonds4

About (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859130) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859130
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1ccc(C(=O)N2CCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C20H27N3O3/c1-4-14-5-7-15(8-6-14)19(25)22-9-10-23-17(12-22)18(24)21-16(20(23)26)11-13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyHPKOCZIJVFNSMB-IAGOWNOFSA-N
XLogP1.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852584
(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461494
(7R,9aR)-2-(3,5-difluorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852321
(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461689
(7R,9aR)-2-(2-chlorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857666
(7R,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461749
(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
(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853815
(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858518
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56859130) is (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCc1ccc(C(=O)N2CCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HPKOCZIJVFNSMB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-14-5-7-15(8-6-14)19(25)22-9-10-23-17(12-22)18(24)21-16(20(23)26)11-13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 357.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56859130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).