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

C18H23N3O3 — CID 56853815

IUPAC(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(C(=O)N2CCN3C(=O)[C@@H](C(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)15-18(24)21-9-8-20(10-14(21)16(22)19-15)17(23)13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15-/m1/s1
InChIKeyOSYKYTSXKWCCTM-HUUCEWRRSA-N
MW329.40 g/mol
LogP0.80
Rot. Bonds2

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

(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56853815) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56853815
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(C(=O)N2CCN3C(=O)[C@@H](C(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)15-18(24)21-9-8-20(10-14(21)16(22)19-15)17(23)13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15-/m1/s1
InChIKeyOSYKYTSXKWCCTM-HUUCEWRRSA-N
XLogP0.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
(7S,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854468
(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461841
(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-(3,5-dichlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461096
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852889
(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-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is Cc1ccc(C(=O)N2CCN3C(=O)[C@@H](C(C)C)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is OSYKYTSXKWCCTM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)15-18(24)21-9-8-20(10-14(21)16(22)19-15)17(23)13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15-/m1/s1.
What are the key properties of (7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 329.40 g/mol, XLogP of 0.80, 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-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56853815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).