methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C18H22N4O4 — CID 154565449

IUPACmethyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc(C#N)cn3C)CC(=O)N21
InChIInChI=1S/C18H22N4O4/c1-4-14-13(18(25)26-3)6-12-9-21(10-16(23)22(12)14)17(24)15-5-11(7-19)8-20(15)2/h5,8,12-14H,4,6,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXVGGZCCRJGEJGB-IHRRRGAJSA-N
MW358.40 g/mol
LogP0.52
Rot. Bonds3

About methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154565449) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154565449
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc(C#N)cn3C)CC(=O)N21
InChIInChI=1S/C18H22N4O4/c1-4-14-13(18(25)26-3)6-12-9-21(10-16(23)22(12)14)17(24)15-5-11(7-19)8-20(15)2/h5,8,12-14H,4,6,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXVGGZCCRJGEJGB-IHRRRGAJSA-N
XLogP0.52
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154565449) is methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc(C#N)cn3C)CC(=O)N21.
What is the InChIKey of methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is XVGGZCCRJGEJGB-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-14-13(18(25)26-3)6-12-9-21(10-16(23)22(12)14)17(24)15-5-11(7-19)8-20(15)2/h5,8,12-14H,4,6,9-10H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154565449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).