(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C19H25N3O6 — CID 154819816

IUPAC(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21
InChIInChI=1S/C19H25N3O6/c1-3-15-14(18(26)20-4-5-23)7-12-9-21(10-17(25)22(12)15)19(27)16-8-13(24)6-11(2)28-16/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26)/t12-,14-,15-/m0/s1
InChIKeyMNJKVKILACRPTQ-QEJZJMRPSA-N
MW391.42 g/mol
LogP-0.49
Rot. Bonds5

About (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 154819816) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID154819816
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21
InChIInChI=1S/C19H25N3O6/c1-3-15-14(18(26)20-4-5-23)7-12-9-21(10-17(25)22(12)15)19(27)16-8-13(24)6-11(2)28-16/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26)/t12-,14-,15-/m0/s1
InChIKeyMNJKVKILACRPTQ-QEJZJMRPSA-N
XLogP-0.49
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid
CID 163334191
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-4-oxo-2-[(E)-3-phenylprop-2-enoyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154565405
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-4-oxo-2-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155504100
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-(1,5-dimethylpyrazole-3-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154816958
(6S,7S,8aS)-N-(2-ethoxyethyl)-6-ethyl-4-oxo-2-(2-phenoxyacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155501101
(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide
CID 154570810
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154820487
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
methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154817237
(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155913230
(6S,7S,8aS)-N-cyclopropyl-6-ethyl-2-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154817295
methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154569079

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 154819816) is (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21.
What is the InChIKey of (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is MNJKVKILACRPTQ-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-3-15-14(18(26)20-4-5-23)7-12-9-21(10-17(25)22(12)15)19(27)16-8-13(24)6-11(2)28-16/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26)/t12-,14-,15-/m0/s1.
What are the key properties of (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 391.42 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 154819816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).