N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide

C15H15Cl2N3O3 — CID 56854770

IUPACN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)CN2C1=O
InChIInChI=1S/C15H15Cl2N3O3/c1-7-15(23)20-6-11(5-12(20)14(22)18-7)19-13(21)8-2-9(16)4-10(17)3-8/h2-4,7,11-12H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,11+,12+/m1/s1
InChIKeyAYGDGLILVAPLAR-MKCWBWRRSA-N
MW356.21 g/mol
LogP1.21
Rot. Bonds2

About N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide

N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide (PubChem CID 56854770) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
PubChem CID56854770
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC NameN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)CN2C1=O
InChIInChI=1S/C15H15Cl2N3O3/c1-7-15(23)20-6-11(5-12(20)14(22)18-7)19-13(21)8-2-9(16)4-10(17)3-8/h2-4,7,11-12H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,11+,12+/m1/s1
InChIKeyAYGDGLILVAPLAR-MKCWBWRRSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide?
The IUPAC name of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide (CID 56854770) is N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide is C[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)CN2C1=O.
What is the InChIKey of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide?
The InChIKey is AYGDGLILVAPLAR-MKCWBWRRSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-7-15(23)20-6-11(5-12(20)14(22)18-7)19-13(21)8-2-9(16)4-10(17)3-8/h2-4,7,11-12H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,11+,12+/m1/s1.
What are the key properties of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide?
N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide has a molecular weight of 356.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide is sourced from PubChem (CID 56854770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).