(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

C22H31N3O5 — CID 155501101

IUPAC(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
SMILESCCOCCNC(=O)[C@H]1C[C@H]2CN(C(=O)COc3ccccc3)CC(=O)N2[C@H]1CC
InChIInChI=1S/C22H31N3O5/c1-3-19-18(22(28)23-10-11-29-4-2)12-16-13-24(14-20(26)25(16)19)21(27)15-30-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,23,28)/t16-,18-,19-/m0/s1
InChIKeyNYESWDNDHYHVEK-WDSOQIARSA-N
MW417.51 g/mol
LogP1.06
Rot. Bonds9

About (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

(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 (PubChem CID 155501101) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155501101
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(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
SMILESCCOCCNC(=O)[C@H]1C[C@H]2CN(C(=O)COc3ccccc3)CC(=O)N2[C@H]1CC
InChIInChI=1S/C22H31N3O5/c1-3-19-18(22(28)23-10-11-29-4-2)12-16-13-24(14-20(26)25(16)19)21(27)15-30-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,23,28)/t16-,18-,19-/m0/s1
InChIKeyNYESWDNDHYHVEK-WDSOQIARSA-N
XLogP1.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[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
(6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 154819362
(6R,7S,8aS)-6-(4-methoxyphenyl)-2-(3-methoxypropanoyl)-4-oxo-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155507784
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
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
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenoxyethanone
CID 66207936
N-(3-methoxypropyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 113003301
methyl (6R,7S,8aS)-2-[2-(dimethylamino)acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155915658
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(3-ethylsulfonylazetidin-1-yl)-2-phenoxyethanone
CID 121164260

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCCNC(=O)[C@H]1C[C@H]2CN(C(=O)COc3ccccc3)CC(=O)N2[C@H]1CC.
What is the InChIKey of (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?
The InChIKey is NYESWDNDHYHVEK-WDSOQIARSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-3-19-18(22(28)23-10-11-29-4-2)12-16-13-24(14-20(26)25(16)19)21(27)15-30-17-8-6-5-7-9-17/h5-9,16,18-19H,3-4,10-15H2,1-2H3,(H,23,28)/t16-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.51 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155501101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).