methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate

C23H24N6O5 — CID 130182484

IUPACmethyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCCN3C4=C(C(=O)c5cncnc5C4=O)[NH+]3[O-])CC2)cc1
InChIInChI=1S/C23H24N6O5/c1-34-23(32)15-3-5-16(6-4-15)27-11-9-26(10-12-27)7-2-8-28-19-20(29(28)33)21(30)17-13-24-14-25-18(17)22(19)31/h3-6,13-14,29H,2,7-12H2,1H3
InChIKeyQCHUEXZWODZXFB-UHFFFAOYSA-N
MW464.48 g/mol
LogP-0.32
Rot. Bonds6

About methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate

methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate (PubChem CID 130182484) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate
PubChem CID130182484
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Namemethyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCCN3C4=C(C(=O)c5cncnc5C4=O)[NH+]3[O-])CC2)cc1
InChIInChI=1S/C23H24N6O5/c1-34-23(32)15-3-5-16(6-4-15)27-11-9-26(10-12-27)7-2-8-28-19-20(29(28)33)21(30)17-13-24-14-25-18(17)22(19)31/h3-6,13-14,29H,2,7-12H2,1H3
InChIKeyQCHUEXZWODZXFB-UHFFFAOYSA-N
XLogP-0.32
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium
CID 143765015
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
CID 56890848
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
CID 70740884
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate (CID 130182484) is methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CCCN3C4=C(C(=O)c5cncnc5C4=O)[NH+]3[O-])CC2)cc1.
What is the InChIKey of methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate?
The InChIKey is QCHUEXZWODZXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-34-23(32)15-3-5-16(6-4-15)27-11-9-26(10-12-27)7-2-8-28-19-20(29(28)33)21(30)17-13-24-14-25-18(17)22(19)31/h3-6,13-14,29H,2,7-12H2,1H3.
What are the key properties of methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate?
methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate has a molecular weight of 464.48 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 130182484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).