(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

C20H27N3O8 — CID 163334191

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;formic acid
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21.O=CO
InChIInChI=1S/C19H25N3O6.CH2O2/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;2-1-3/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26);1H,(H,2,3)/t12-,14-,15-;/m0./s1
InChIKeyLEMJLBZCXDWYGG-XJPBFQKESA-N
MW437.45 g/mol
LogP-0.79
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;formic acid

(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 (PubChem CID 163334191) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 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;formic acid.

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;formic acid
PubChem CID163334191
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
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;formic acid
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21.O=CO
InChIInChI=1S/C19H25N3O6.CH2O2/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;2-1-3/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26);1H,(H,2,3)/t12-,14-,15-;/m0./s1
InChIKeyLEMJLBZCXDWYGG-XJPBFQKESA-N
XLogP-0.79
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;formic acid with MolForge

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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;formic acid?
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;formic acid (CID 163334191) 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;formic acid.
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;formic acid?
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;formic acid is CC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21.O=CO.
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;formic acid?
The InChIKey is LEMJLBZCXDWYGG-XJPBFQKESA-N. The full InChI is InChI=1S/C19H25N3O6.CH2O2/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;2-1-3/h6,8,12,14-15,23H,3-5,7,9-10H2,1-2H3,(H,20,26);1H,(H,2,3)/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;formic acid?
(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 has a molecular weight of 437.45 g/mol, XLogP of -0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 163334191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).