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

C26H16N4O5 — CID 139368913

IUPACmethyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)nc3n(-c4ccc(O)cc4)c4cc(C#N)ccc4cc-3c2=O)c1
InChIInChI=1S/C26H16N4O5/c1-35-25(33)17-3-2-4-19(12-17)30-24(32)21-13-16-6-5-15(14-27)11-22(16)29(23(21)28-26(30)34)18-7-9-20(31)10-8-18/h2-13,31H,1H3
InChIKeyGNOQRYVWCXYEKN-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.01
Rot. Bonds3

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

methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate (PubChem CID 139368913) has the molecular formula C26H16N4O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate
PubChem CID139368913
Molecular FormulaC26H16N4O5
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Namemethyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)nc3n(-c4ccc(O)cc4)c4cc(C#N)ccc4cc-3c2=O)c1
InChIInChI=1S/C26H16N4O5/c1-35-25(33)17-3-2-4-19(12-17)30-24(32)21-13-16-6-5-15(14-27)11-22(16)29(23(21)28-26(30)34)18-7-9-20(31)10-8-18/h2-13,31H,1H3
InChIKeyGNOQRYVWCXYEKN-UHFFFAOYSA-N
XLogP3.01
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate?
The IUPAC name of methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate (CID 139368913) is methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate?
The canonical SMILES for methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate is COC(=O)c1cccc(-n2c(=O)nc3n(-c4ccc(O)cc4)c4cc(C#N)ccc4cc-3c2=O)c1.
What is the InChIKey of methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate?
The InChIKey is GNOQRYVWCXYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O5/c1-35-25(33)17-3-2-4-19(12-17)30-24(32)21-13-16-6-5-15(14-27)11-22(16)29(23(21)28-26(30)34)18-7-9-20(31)10-8-18/h2-13,31H,1H3.
What are the key properties of methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate?
methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate has a molecular weight of 464.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate is sourced from PubChem (CID 139368913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).