(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride

C20H21ClN2O2 — CID 56641090

IUPAC(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H](c2ccccc2)N2CCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N2O2.ClH/c23-19-17-12-7-13-21(17)18(16-10-5-2-6-11-16)20(24)22(19)14-15-8-3-1-4-9-15;/h1-6,8-11,17-18H,7,12-14H2;1H/t17-,18-;/m0./s1
InChIKeyHEARNEHQCRICHZ-APTPAJQOSA-N
MW356.85 g/mol
LogP3.18
Rot. Bonds3

About (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride

(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride (PubChem CID 56641090) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
PubChem CID56641090
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H](c2ccccc2)N2CCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N2O2.ClH/c23-19-17-12-7-13-21(17)18(16-10-5-2-6-11-16)20(24)22(19)14-15-8-3-1-4-9-15;/h1-6,8-11,17-18H,7,12-14H2;1H/t17-,18-;/m0./s1
InChIKeyHEARNEHQCRICHZ-APTPAJQOSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641091
(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641085
(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride
CID 57328011
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 57397356
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
1-benzyl-3-(4-pyridin-4-ylpiperidin-1-yl)pyrrolidine-2,5-dione;hydrochloride
CID 163326765
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-5-phenylimidazolidine-2,4-dione
CID 55733318
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182

Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The IUPAC name of (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride (CID 56641090) is (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride.
What is the SMILES notation for (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The canonical SMILES for (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride is Cl.O=C1[C@H](c2ccccc2)N2CCC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The InChIKey is HEARNEHQCRICHZ-APTPAJQOSA-N. The full InChI is InChI=1S/C20H20N2O2.ClH/c23-19-17-12-7-13-21(17)18(16-10-5-2-6-11-16)20(24)22(19)14-15-8-3-1-4-9-15;/h1-6,8-11,17-18H,7,12-14H2;1H/t17-,18-;/m0./s1.
What are the key properties of (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride is sourced from PubChem (CID 56641090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).