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

C25H15N5O4 — CID 139368920

IUPAC3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide
SMILESN#Cc1ccc2cc3c(=O)n(-c4cccc(C(N)=O)c4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C25H15N5O4/c26-13-14-4-5-15-12-20-23(29(21(15)10-14)17-6-8-19(31)9-7-17)28-25(34)30(24(20)33)18-3-1-2-16(11-18)22(27)32/h1-12,31H,(H2,27,32)
InChIKeyPNFKNBAHGQXGIP-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.32
Rot. Bonds3

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

3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide (PubChem CID 139368920) has the molecular formula C25H15N5O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide
PubChem CID139368920
Molecular FormulaC25H15N5O4
Molecular Weight449.43 g/mol
Exact Mass449.11
IUPAC Name3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide
SMILESN#Cc1ccc2cc3c(=O)n(-c4cccc(C(N)=O)c4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C25H15N5O4/c26-13-14-4-5-15-12-20-23(29(21(15)10-14)17-6-8-19(31)9-7-17)28-25(34)30(24(20)33)18-3-1-2-16(11-18)22(27)32/h1-12,31H,(H2,27,32)
InChIKeyPNFKNBAHGQXGIP-UHFFFAOYSA-N
XLogP2.32
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide?
The IUPAC name of 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide (CID 139368920) is 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide.
What is the SMILES notation for 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide?
The canonical SMILES for 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide is N#Cc1ccc2cc3c(=O)n(-c4cccc(C(N)=O)c4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1.
What is the InChIKey of 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide?
The InChIKey is PNFKNBAHGQXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5O4/c26-13-14-4-5-15-12-20-23(29(21(15)10-14)17-6-8-19(31)9-7-17)28-25(34)30(24(20)33)18-3-1-2-16(11-18)22(27)32/h1-12,31H,(H2,27,32).
What are the key properties of 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide?
3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide has a molecular weight of 449.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzamide is sourced from PubChem (CID 139368920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).