3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione

C28H35N3O5 — CID 46369041

IUPAC3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C28H35N3O5/c1-3-35-24-18-22-23(19-25(24)36-4-2)29-28(34)31(27(22)33)14-8-11-26(32)30-15-12-21(13-16-30)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21H,3-4,8,11-17H2,1-2H3,(H,29,34)
InChIKeySFHZCVRPIXQXJF-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.75
Rot. Bonds10

About 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione

3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (PubChem CID 46369041) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
PubChem CID46369041
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C28H35N3O5/c1-3-35-24-18-22-23(19-25(24)36-4-2)29-28(34)31(27(22)33)14-8-11-26(32)30-15-12-21(13-16-30)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21H,3-4,8,11-17H2,1-2H3,(H,29,34)
InChIKeySFHZCVRPIXQXJF-UHFFFAOYSA-N
XLogP3.75
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369052
ethyl 4-[5-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)pentanoyl]piperazine-1-carboxylate
CID 46369048
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
CID 20862035
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]imidazolidine-2,4-dione
CID 86978734
6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 22588222
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (CID 46369041) is 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is CCOc1cc2[nH]c(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OCC.
What is the InChIKey of 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The InChIKey is SFHZCVRPIXQXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-3-35-24-18-22-23(19-25(24)36-4-2)29-28(34)31(27(22)33)14-8-11-26(32)30-15-12-21(13-16-30)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21H,3-4,8,11-17H2,1-2H3,(H,29,34).
What are the key properties of 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione has a molecular weight of 493.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 46369041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).