(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H20N2O3 — CID 56647993

IUPAC(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2CCCN2C(=O)/C(=C\c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20-19(14-16-8-3-1-4-9-16)23(21(25)18-12-7-13-22(18)20)26-15-17-10-5-2-6-11-17/h1-6,8-11,14,18H,7,12-13,15H2/b19-14+/t18-/m0/s1
InChIKeyLBJJXLVGDBQLDL-OGBKAESYSA-N
MW348.40 g/mol
LogP2.99
Rot. Bonds4

About (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56647993) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56647993
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2CCCN2C(=O)/C(=C\c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20-19(14-16-8-3-1-4-9-16)23(21(25)18-12-7-13-22(18)20)26-15-17-10-5-2-6-11-17/h1-6,8-11,14,18H,7,12-13,15H2/b19-14+/t18-/m0/s1
InChIKeyLBJJXLVGDBQLDL-OGBKAESYSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-oxo-1H-isoindol-2-yl)-1-phenylmethoxypiperidine-2,6-dione
CID 10981008
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
CID 12032725
benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 15382217
benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
CID 10571687
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463
2-(2,6-dioxo-1-phenylmethoxypiperidin-3-yl)-3,3a-dihydroisoindole-1,4-dione
CID 118435253
(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione
CID 10854564
(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124890560

Frequently Asked Questions

What is the IUPAC name of (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56647993) is (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2CCCN2C(=O)/C(=C\c2ccccc2)N1OCc1ccccc1.
What is the InChIKey of (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LBJJXLVGDBQLDL-OGBKAESYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20-19(14-16-8-3-1-4-9-16)23(21(25)18-12-7-13-22(18)20)26-15-17-10-5-2-6-11-17/h1-6,8-11,14,18H,7,12-13,15H2/b19-14+/t18-/m0/s1.
What are the key properties of (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 348.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56647993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).