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

C17H21N3O3 — CID 126461494

IUPAC(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1ccc(C(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-12-4-6-13(7-5-12)17(23)19-8-9-20-14(10-19)15(21)18-11(2)16(20)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyQXTMDRPNMWFZFC-BXUZGUMPSA-N
MW315.37 g/mol
LogP0.42
Rot. Bonds2

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

(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461494) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461494
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1ccc(C(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-12-4-6-13(7-5-12)17(23)19-8-9-20-14(10-19)15(21)18-11(2)16(20)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyQXTMDRPNMWFZFC-BXUZGUMPSA-N
XLogP0.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
(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)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(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
(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
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126461314
(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-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461494) is (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-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-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCc1ccc(C(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is QXTMDRPNMWFZFC-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-12-4-6-13(7-5-12)17(23)19-8-9-20-14(10-19)15(21)18-11(2)16(20)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t11-,14-/m1/s1.
What are the key properties of (7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 315.37 g/mol, XLogP of 0.42, 2 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-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).