3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

C21H28N4O3 — CID 133127414

IUPAC3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)C1=O
InChIInChI=1S/C21H28N4O3/c1-21(2)19(27)25(20(28)22-21)14-18(26)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1
InChIKeySNRNOLYNDITUAA-DLBZAZTESA-N
MW384.48 g/mol
LogP1.44
Rot. Bonds4

About 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 133127414) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID133127414
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)C1=O
InChIInChI=1S/C21H28N4O3/c1-21(2)19(27)25(20(28)22-21)14-18(26)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1
InChIKeySNRNOLYNDITUAA-DLBZAZTESA-N
XLogP1.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 133127414) is 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)C1=O.
What is the InChIKey of 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is SNRNOLYNDITUAA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2)19(27)25(20(28)22-21)14-18(26)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1.
What are the key properties of 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 133127414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).