methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate

C26H16N4O5 — CID 139368907

IUPACmethyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1
InChIInChI=1S/C26H16N4O5/c1-34-25(32)17-3-2-4-20(12-17)35-19-9-7-18(8-10-19)30-22-11-15(14-27)5-6-16(22)13-21-23(30)28-26(33)29-24(21)31/h2-13H,1H3,(H,29,31,33)
InChIKeyWLEHEPUMCIBZNN-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate

methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate (PubChem CID 139368907) has the molecular formula C26H16N4O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate
PubChem CID139368907
Molecular FormulaC26H16N4O5
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Namemethyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1
InChIInChI=1S/C26H16N4O5/c1-34-25(32)17-3-2-4-20(12-17)35-19-9-7-18(8-10-19)30-22-11-15(14-27)5-6-16(22)13-21-23(30)28-26(33)29-24(21)31/h2-13H,1H3,(H,29,31,33)
InChIKeyWLEHEPUMCIBZNN-UHFFFAOYSA-N
XLogP3.63
TPSA127.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate?
The IUPAC name of methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate (CID 139368907) is methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate?
The canonical SMILES for methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate is COC(=O)c1cccc(Oc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1.
What is the InChIKey of methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate?
The InChIKey is WLEHEPUMCIBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O5/c1-34-25(32)17-3-2-4-20(12-17)35-19-9-7-18(8-10-19)30-22-11-15(14-27)5-6-16(22)13-21-23(30)28-26(33)29-24(21)31/h2-13H,1H3,(H,29,31,33).
What are the key properties of methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate?
methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate has a molecular weight of 464.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate is sourced from PubChem (CID 139368907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).