(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione

C23H22N2O4 — CID 132608335

IUPAC(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
SMILESO=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c26-19(18-10-5-2-6-11-18)12-14-23-13-7-15-25(23)21(28)20(27)24(22(23)29)16-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2/t23-/m0/s1
InChIKeyRFHRKCZNMYYUMH-QHCPKHFHSA-N
MW390.44 g/mol
LogP2.58
Rot. Bonds6

About (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione

(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione (PubChem CID 132608335) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione.

Molecular Properties

Compound Name(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
PubChem CID132608335
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
SMILESO=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c26-19(18-10-5-2-6-11-18)12-14-23-13-7-15-25(23)21(28)20(27)24(22(23)29)16-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2/t23-/m0/s1
InChIKeyRFHRKCZNMYYUMH-QHCPKHFHSA-N
XLogP2.58
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
CID 132608337
3-(1-methylcyclohexyl)-1-phenylpropan-1-one
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5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
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CID 67119844
3-[(4-fluorophenyl)methyl]-8-phenacyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109408
9-benzyl-1-(3-hydroxybenzoyl)-1,9-diazaspiro[4.5]decan-10-one
CID 157015677
(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
CID 139049635
4-oxo-4-phenylbutanoyl chloride
CID 10932389
2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 24807565
1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4,5-trione
CID 7820067
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The IUPAC name of (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione (CID 132608335) is (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione.
What is the SMILES notation for (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The canonical SMILES for (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione is O=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1.
What is the InChIKey of (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The InChIKey is RFHRKCZNMYYUMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-19(18-10-5-2-6-11-18)12-14-23-13-7-15-25(23)21(28)20(27)24(22(23)29)16-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2/t23-/m0/s1.
What are the key properties of (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione has a molecular weight of 390.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione is sourced from PubChem (CID 132608335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).