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

C16H18ClN3O3 — CID 126461689

IUPAC(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C16H18ClN3O3/c1-2-12-16(23)20-8-7-19(9-13(20)14(21)18-12)15(22)10-3-5-11(17)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,18,21)/t12-,13+/m0/s1
InChIKeySDPIPAXUVNXHSM-QWHCGFSZSA-N
MW335.79 g/mol
LogP0.90
Rot. Bonds2

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

(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461689) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461689
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C16H18ClN3O3/c1-2-12-16(23)20-8-7-19(9-13(20)14(21)18-12)15(22)10-3-5-11(17)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,18,21)/t12-,13+/m0/s1
InChIKeySDPIPAXUVNXHSM-QWHCGFSZSA-N
XLogP0.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858518
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
(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)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(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)-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)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
(7S,9aR)-N-cyclohexyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56859198
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
(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-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461689) is (7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-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-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC[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-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is SDPIPAXUVNXHSM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-12-16(23)20-8-7-19(9-13(20)14(21)18-12)15(22)10-3-5-11(17)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,18,21)/t12-,13+/m0/s1.
What are the key properties of (7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 335.79 g/mol, XLogP of 0.90, 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-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).