2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C25H23N3O5 — CID 68598108

IUPAC2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOc1nccc2c1C(c1cccc3c(=O)cc(C)oc13)C(C(=O)OCCC#N)=C(C)N2
InChIInChI=1S/C25H23N3O5/c1-4-31-24-22-18(9-11-27-24)28-15(3)20(25(30)32-12-6-10-26)21(22)17-8-5-7-16-19(29)13-14(2)33-23(16)17/h5,7-9,11,13,21,28H,4,6,12H2,1-3H3
InChIKeyXRNKRSFJPPWQEZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.18
Rot. Bonds6

About 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate

2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 68598108) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID68598108
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOc1nccc2c1C(c1cccc3c(=O)cc(C)oc13)C(C(=O)OCCC#N)=C(C)N2
InChIInChI=1S/C25H23N3O5/c1-4-31-24-22-18(9-11-27-24)28-15(3)20(25(30)32-12-6-10-26)21(22)17-8-5-7-16-19(29)13-14(2)33-23(16)17/h5,7-9,11,13,21,28H,4,6,12H2,1-3H3
InChIKeyXRNKRSFJPPWQEZ-UHFFFAOYSA-N
XLogP4.18
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(5-ethoxy-2,3-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl)-2-methylchromen-4-one
CID 69090450
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 66992017
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 59349645
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 59349639
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 86642027
8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
CID 15982195
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;methane
CID 158231046
2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855437
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174407323

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 68598108) is 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOc1nccc2c1C(c1cccc3c(=O)cc(C)oc13)C(C(=O)OCCC#N)=C(C)N2.
What is the InChIKey of 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is XRNKRSFJPPWQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-4-31-24-22-18(9-11-27-24)28-15(3)20(25(30)32-12-6-10-26)21(22)17-8-5-7-16-19(29)13-14(2)33-23(16)17/h5,7-9,11,13,21,28H,4,6,12H2,1-3H3.
What are the key properties of 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 68598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).