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

C17H23N5O3 — CID 70776688

IUPAC5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CCC(=O)N2CCCN(Cc3ccccn3)CC2)N1
InChIInChI=1S/C17H23N5O3/c23-15(6-5-14-16(24)20-17(25)19-14)22-9-3-8-21(10-11-22)12-13-4-1-2-7-18-13/h1-2,4,7,14H,3,5-6,8-12H2,(H2,19,20,24,25)
InChIKeyIAFSPRQDTLDNSZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.10
Rot. Bonds5

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

5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione (PubChem CID 70776688) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
PubChem CID70776688
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CCC(=O)N2CCCN(Cc3ccccn3)CC2)N1
InChIInChI=1S/C17H23N5O3/c23-15(6-5-14-16(24)20-17(25)19-14)22-9-3-8-21(10-11-22)12-13-4-1-2-7-18-13/h1-2,4,7,14H,3,5-6,8-12H2,(H2,19,20,24,25)
InChIKeyIAFSPRQDTLDNSZ-UHFFFAOYSA-N
XLogP0.10
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 164610328
2-[(3R)-oxolan-3-yl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 126445697
(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 134700248
(5R)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 94150710
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
5-[3-oxo-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 70736756
5-[3-oxo-3-[4-(4-phenylphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 164621686
3-benzyl-5-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 91822559
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
(5R)-5-[2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 99926778
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925

Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione (CID 70776688) is 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione is O=C1NC(=O)C(CCC(=O)N2CCCN(Cc3ccccn3)CC2)N1.
What is the InChIKey of 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione?
The InChIKey is IAFSPRQDTLDNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-15(6-5-14-16(24)20-17(25)19-14)22-9-3-8-21(10-11-22)12-13-4-1-2-7-18-13/h1-2,4,7,14H,3,5-6,8-12H2,(H2,19,20,24,25).
What are the key properties of 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione?
5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70776688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).