5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione

C18H25N5O3 — CID 70760964

IUPAC5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2CCCN(Cc3cccnc3)CC2)C1=O
InChIInChI=1S/C18H25N5O3/c1-18(2)16(25)23(17(26)20-18)13-15(24)22-8-4-7-21(9-10-22)12-14-5-3-6-19-11-14/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,26)
InChIKeyLIFIEZYGCGMSKJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.45
Rot. Bonds4

About 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 70760964) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
PubChem CID70760964
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2CCCN(Cc3cccnc3)CC2)C1=O
InChIInChI=1S/C18H25N5O3/c1-18(2)16(25)23(17(26)20-18)13-15(24)22-8-4-7-21(9-10-22)12-14-5-3-6-19-11-14/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,26)
InChIKeyLIFIEZYGCGMSKJ-UHFFFAOYSA-N
XLogP0.45
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43044254
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 46523676
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
3-[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 46971837
5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 134702858
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572639
3-[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 171667409
(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31288417
1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
CID 138386784

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione (CID 70760964) is 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(=O)N2CCCN(Cc3cccnc3)CC2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione?
The InChIKey is LIFIEZYGCGMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-18(2)16(25)23(17(26)20-18)13-15(24)22-8-4-7-21(9-10-22)12-14-5-3-6-19-11-14/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,26).
What are the key properties of 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70760964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).