(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

C21H27N3O4 — CID 154565405

IUPAC(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
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)/C=C/c3ccccc3)CC(=O)N21
InChIInChI=1S/C21H27N3O4/c1-2-18-17(21(28)22-10-11-25)12-16-13-23(14-20(27)24(16)18)19(26)9-8-15-6-4-3-5-7-15/h3-9,16-18,25H,2,10-14H2,1H3,(H,22,28)/b9-8+/t16-,17-,18-/m0/s1
InChIKeyWVRCFBPZETTWAL-XOQOMHCNSA-N
MW385.46 g/mol
LogP0.65
Rot. Bonds6

About (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

(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 (PubChem CID 154565405) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154565405
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(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
SMILESCC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)/C=C/c3ccccc3)CC(=O)N21
InChIInChI=1S/C21H27N3O4/c1-2-18-17(21(28)22-10-11-25)12-16-13-23(14-20(27)24(16)18)19(26)9-8-15-6-4-3-5-7-15/h3-9,16-18,25H,2,10-14H2,1H3,(H,22,28)/b9-8+/t16-,17-,18-/m0/s1
InChIKeyWVRCFBPZETTWAL-XOQOMHCNSA-N
XLogP0.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
(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)-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
(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155909008
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(3-phenylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171329859
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154821515
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)/C=C/c3ccccc3)CC(=O)N21.
What is the InChIKey of (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?
The InChIKey is WVRCFBPZETTWAL-XOQOMHCNSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-18-17(21(28)22-10-11-25)12-16-13-23(14-20(27)24(16)18)19(26)9-8-15-6-4-3-5-7-15/h3-9,16-18,25H,2,10-14H2,1H3,(H,22,28)/b9-8+/t16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.46 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154565405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).