(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione

C25H20N2O3 — CID 122403498

IUPAC(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@H]2N1O
InChIInChI=1S/C25H20N2O3/c28-24-20(16-17-10-4-1-5-11-17)26-23(27(24)30)21(18-12-6-2-7-13-18)22(25(26)29)19-14-8-3-9-15-19/h1-15,20,23,30H,16H2/t20-,23+/m0/s1
InChIKeyTVMSPUHVGZWXTO-NZQKXSOJSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds4

About (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione

(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione (PubChem CID 122403498) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione.

Molecular Properties

Compound Name(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione
PubChem CID122403498
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@H]2N1O
InChIInChI=1S/C25H20N2O3/c28-24-20(16-17-10-4-1-5-11-17)26-23(27(24)30)21(18-12-6-2-7-13-18)22(25(26)29)19-14-8-3-9-15-19/h1-15,20,23,30H,16H2/t20-,23+/m0/s1
InChIKeyTVMSPUHVGZWXTO-NZQKXSOJSA-N
XLogP3.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
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(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
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CID 70583178
(2R,5S)-2,5-dibenzyl-3-hydroxyimidazolidin-4-one
CID 59883976
(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
CID 101481511
4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione?
The IUPAC name of (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione (CID 122403498) is (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione.
What is the SMILES notation for (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione?
The canonical SMILES for (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione is O=C1[C@H](Cc2ccccc2)N2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@H]2N1O.
What is the InChIKey of (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione?
The InChIKey is TVMSPUHVGZWXTO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-24-20(16-17-10-4-1-5-11-17)26-23(27(24)30)21(18-12-6-2-7-13-18)22(25(26)29)19-14-8-3-9-15-19/h1-15,20,23,30H,16H2/t20-,23+/m0/s1.
What are the key properties of (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione?
(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione has a molecular weight of 396.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione is sourced from PubChem (CID 122403498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).