3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

C22H23N4O4+ — CID 2079949

IUPAC3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22N4O4/c27-21(13-26-14-23-18-4-2-1-3-17(18)22(26)28)25-9-7-24(8-10-25)12-16-5-6-19-20(11-16)30-15-29-19/h1-6,11,14H,7-10,12-13,15H2/p+1
InChIKeyIRTKIYUNXYEDTQ-UHFFFAOYSA-O
MW407.45 g/mol
LogP0.05
Rot. Bonds4

About 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 2079949) has the molecular formula C22H23N4O4+ and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID2079949
Molecular FormulaC22H23N4O4+
Molecular Weight407.45 g/mol
Exact Mass407.17
IUPAC Name3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22N4O4/c27-21(13-26-14-23-18-4-2-1-3-17(18)22(26)28)25-9-7-24(8-10-25)12-16-5-6-19-20(11-16)30-15-29-19/h1-6,11,14H,7-10,12-13,15H2/p+1
InChIKeyIRTKIYUNXYEDTQ-UHFFFAOYSA-O
XLogP0.05
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 30510117
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
N-tert-butyl-2-[4-[2-(4-oxoquinazolin-3-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8671777
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
CID 4750097
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one
CID 4975228
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (CID 2079949) is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is IRTKIYUNXYEDTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N4O4/c27-21(13-26-14-23-18-4-2-1-3-17(18)22(26)28)25-9-7-24(8-10-25)12-16-5-6-19-20(11-16)30-15-29-19/h1-6,11,14H,7-10,12-13,15H2/p+1.
What are the key properties of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 407.45 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 2079949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).