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

C26H32N4O5 — CID 46369052

IUPAC3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C26H32N4O5/c1-3-34-22-16-20-21(17-23(22)35-4-2)27-26(33)30(25(20)32)11-10-24(31)29-14-12-28(13-15-29)18-19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,27,33)
InChIKeyVSTKBNNUXIOJFL-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.22
Rot. Bonds9

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

3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (PubChem CID 46369052) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
PubChem CID46369052
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C26H32N4O5/c1-3-34-22-16-20-21(17-23(22)35-4-2)27-26(33)30(25(20)32)11-10-24(31)29-14-12-28(13-15-29)18-19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,27,33)
InChIKeyVSTKBNNUXIOJFL-UHFFFAOYSA-N
XLogP2.22
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369041
ethyl 4-[5-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)pentanoyl]piperazine-1-carboxylate
CID 46369048
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811818
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344
4-benzyl-N-(3,4,5-triethoxyphenyl)piperazine-1-carboxamide
CID 108869729
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
N-cycloheptyl-4-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 22588192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (CID 46369052) is 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC.
What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The InChIKey is VSTKBNNUXIOJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-3-34-22-16-20-21(17-23(22)35-4-2)27-26(33)30(25(20)32)11-10-24(31)29-14-12-28(13-15-29)18-19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,27,33).
What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione has a molecular weight of 480.57 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 46369052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).