5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride

C42H37ClN8O8 — CID 158835509

IUPAC5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride
SMILESCCOC(=O)c1cc(C#N)ccc1N.CCn1cc(C(=O)Cl)c(=O)c2ccc(C)nc21.CCn1cc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C20H16N4O4.C12H11ClN2O2.C10H10N2O2/c1-3-24-10-15(17(25)13-6-4-11(2)22-18(13)24)19(26)23-16-7-5-12(9-21)8-14(16)20(27)28;1-3-15-6-9(11(13)17)10(16)8-5-4-7(2)14-12(8)15;1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h4-8,10H,3H2,1-2H3,(H,23,26)(H,27,28);4-6H,3H2,1-2H3;3-5H,2,12H2,1H3
InChIKeyIXOUQFVBWCGGCI-UHFFFAOYSA-N
MW817.26 g/mol
LogP5.97
Rot. Bonds8

About 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride

5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride (PubChem CID 158835509) has the molecular formula C42H37ClN8O8 and a molecular weight of 817.26 g/mol. Its IUPAC name is 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride.

Molecular Properties

Compound Name5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride
PubChem CID158835509
Molecular FormulaC42H37ClN8O8
Molecular Weight817.26 g/mol
Exact Mass816.24
IUPAC Name5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride
SMILESCCOC(=O)c1cc(C#N)ccc1N.CCn1cc(C(=O)Cl)c(=O)c2ccc(C)nc21.CCn1cc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C20H16N4O4.C12H11ClN2O2.C10H10N2O2/c1-3-24-10-15(17(25)13-6-4-11(2)22-18(13)24)19(26)23-16-7-5-12(9-21)8-14(16)20(27)28;1-3-15-6-9(11(13)17)10(16)8-5-4-7(2)14-12(8)15;1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h4-8,10H,3H2,1-2H3,(H,23,26)(H,27,28);4-6H,3H2,1-2H3;3-5H,2,12H2,1H3
InChIKeyIXOUQFVBWCGGCI-UHFFFAOYSA-N
XLogP5.97
TPSA253.15 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.26
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride 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

N-(4-cyano-2-formylphenyl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 142865364
1-ethyl-N-(2-fluorophenyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 859264
1-ethyl-N-(5-fluoro-2-methylphenyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 53087079
N-(2-benzylphenyl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 2083370
1-ethyl-7-methyl-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 53013742
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940917
[2-(2-carbamoylanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 23741999
2-oxopropyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 3302196
[2-(3,5-dichloroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 5039578
(3-bromophenyl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 1314297
N-(4-butan-2-ylphenyl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 3188582
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940891

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride?
The IUPAC name of 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride (CID 158835509) is 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride.
What is the SMILES notation for 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride?
The canonical SMILES for 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride is CCOC(=O)c1cc(C#N)ccc1N.CCn1cc(C(=O)Cl)c(=O)c2ccc(C)nc21.CCn1cc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c(=O)c2ccc(C)nc21.
What is the InChIKey of 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride?
The InChIKey is IXOUQFVBWCGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4.C12H11ClN2O2.C10H10N2O2/c1-3-24-10-15(17(25)13-6-4-11(2)22-18(13)24)19(26)23-16-7-5-12(9-21)8-14(16)20(27)28;1-3-15-6-9(11(13)17)10(16)8-5-4-7(2)14-12(8)15;1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h4-8,10H,3H2,1-2H3,(H,23,26)(H,27,28);4-6H,3H2,1-2H3;3-5H,2,12H2,1H3.
What are the key properties of 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride?
5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride has a molecular weight of 817.26 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]benzoic acid;ethyl 2-amino-5-cyanobenzoate;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl chloride is sourced from PubChem (CID 158835509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).