(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid

C24H19N3O3 — CID 20790965

IUPAC(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid
SMILESCc1cc2c(c(/C=C/C(=O)O)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C24H19N3O3/c1-16-14-20-24(19(25-16)12-13-23(29)30)21(28)15-22(26-17-8-4-2-5-9-17)27(20)18-10-6-3-7-11-18/h2-15,26H,1H3,(H,29,30)/b13-12+
InChIKeyNAGBEIJNEAVAGB-OUKQBFOZSA-N
MW397.43 g/mol
LogP4.54
Rot. Bonds5

About (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid

(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid (PubChem CID 20790965) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid
PubChem CID20790965
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid
SMILESCc1cc2c(c(/C=C/C(=O)O)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C24H19N3O3/c1-16-14-20-24(19(25-16)12-13-23(29)30)21(28)15-22(26-17-8-4-2-5-9-17)27(20)18-10-6-3-7-11-18/h2-15,26H,1H3,(H,29,30)/b13-12+
InChIKeyNAGBEIJNEAVAGB-OUKQBFOZSA-N
XLogP4.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Fluoroanilino)-7-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 9968025
2-Anilino-7-methyl-1-phenyl-5-(trifluoromethyl)-1,6-naphthyridin-4-one
CID 10178798
5-Chloro-2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
CID 10178955
5-Chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
CID 10178956
2-(2-Fluoroanilino)-7-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 20790420
(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid
CID 20790987
(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid
CID 20790998
methyl (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoate
CID 20791183
methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate
CID 20791186
7-methyl-2-(N-methylanilino)-1-phenyl-5-(trifluoromethyl)-1,6-naphthyridin-4-one
CID 21948155
2-anilino-6-fluoro-7-methyl-1-phenyl-1,8-naphthyridin-4(1H)-one
CID 21948176
3-(7-Anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid
CID 73710356

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid (CID 20790965) is (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid is Cc1cc2c(c(/C=C/C(=O)O)n1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.
What is the InChIKey of (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid?
The InChIKey is NAGBEIJNEAVAGB-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16-14-20-24(19(25-16)12-13-23(29)30)21(28)15-22(26-17-8-4-2-5-9-17)27(20)18-10-6-3-7-11-18/h2-15,26H,1H3,(H,29,30)/b13-12+.
What are the key properties of (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid?
(E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid has a molecular weight of 397.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-anilino-7-methyl-4-oxo-1-phenyl-1,6-naphthyridin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 20790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).