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

C17H20ClN3O3 — CID 56858518

IUPAC(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C17H20ClN3O3/c1-10(2)14-17(24)21-8-7-20(9-13(21)15(22)19-14)16(23)11-3-5-12(18)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyCDPROXMBRNBGNP-KGLIPLIRSA-N
MW349.82 g/mol
LogP1.15
Rot. Bonds2

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

(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858518) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858518
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C17H20ClN3O3/c1-10(2)14-17(24)21-8-7-20(9-13(21)15(22)19-14)16(23)11-3-5-12(18)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyCDPROXMBRNBGNP-KGLIPLIRSA-N
XLogP1.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-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)-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)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461689
(7R,9aR)-N-(2,4-dichlorophenyl)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856620
(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
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
(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
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is CDPROXMBRNBGNP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10(2)14-17(24)21-8-7-20(9-13(21)15(22)19-14)16(23)11-3-5-12(18)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 349.82 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).