2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde

C21H22N2O3 — CID 175071146

IUPAC2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1OC[C@H]2[C@@H]1N(Cc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-13-19(25)21-20-18(14-26-21)22(11-16-7-3-1-4-8-16)15-23(20)12-17-9-5-2-6-10-17/h1-10,13,18,20-21H,11-12,14-15H2/t18-,20-,21?/m0/s1
InChIKeyMGHUEUAOAXFVOA-WZENJKSDSA-N
MW350.42 g/mol
LogP1.87
Rot. Bonds6

About 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde

2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde (PubChem CID 175071146) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde
PubChem CID175071146
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1OC[C@H]2[C@@H]1N(Cc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-13-19(25)21-20-18(14-26-21)22(11-16-7-3-1-4-8-16)15-23(20)12-17-9-5-2-6-10-17/h1-10,13,18,20-21H,11-12,14-15H2/t18-,20-,21?/m0/s1
InChIKeyMGHUEUAOAXFVOA-WZENJKSDSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
CID 175950094
(1S,2R,6S,7R)-3,5-dibenzyl-3,5-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 139065758
1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d]imidazol-2-one
CID 14776783
(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide
CID 175950100
1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
CID 175210645
3-(3-benzyl-5-oxo-1,3-oxazolidin-4-yl)propanoic acid
CID 150720596
1-benzyl-3-formylimidazolidine-2-carboxylic acid
CID 175398932
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde (CID 175071146) is 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde is O=CC(=O)C1OC[C@H]2[C@@H]1N(Cc1ccccc1)CN2Cc1ccccc1.
What is the InChIKey of 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde?
The InChIKey is MGHUEUAOAXFVOA-WZENJKSDSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-13-19(25)21-20-18(14-26-21)22(11-16-7-3-1-4-8-16)15-23(20)12-17-9-5-2-6-10-17/h1-10,13,18,20-21H,11-12,14-15H2/t18-,20-,21?/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde?
2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde has a molecular weight of 350.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175071146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).