bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride

C40H45ClN6O9 — CID 67626157

IUPACbis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.CCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.Cl.O
InChIInChI=1S/2C20H21N3O4.ClH.H2O/c2*1-5-27-20(24)16-11-21-19-15(10-17(26-4)12(2)22-19)18(16)23-13-6-8-14(25-3)9-7-13;;/h2*6-11H,5H2,1-4H3,(H,21,22,23);1H;1H2
InChIKeyIGVYXWFZQHYCLK-UHFFFAOYSA-N
MW789.29 g/mol
LogP7.35
Rot. Bonds12

About bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride

bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride (PubChem CID 67626157) has the molecular formula C40H45ClN6O9 and a molecular weight of 789.29 g/mol. Its IUPAC name is bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride.

Molecular Properties

Compound Namebis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride
PubChem CID67626157
Molecular FormulaC40H45ClN6O9
Molecular Weight789.29 g/mol
Exact Mass788.29
IUPAC Namebis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.CCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.Cl.O
InChIInChI=1S/2C20H21N3O4.ClH.H2O/c2*1-5-27-20(24)16-11-21-19-15(10-17(26-4)12(2)22-19)18(16)23-13-6-8-14(25-3)9-7-13;;/h2*6-11H,5H2,1-4H3,(H,21,22,23);1H;1H2
InChIKeyIGVYXWFZQHYCLK-UHFFFAOYSA-N
XLogP7.35
TPSA196.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.29
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride?
The IUPAC name of bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride (CID 67626157) is bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride.
What is the SMILES notation for bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride?
The canonical SMILES for bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride is CCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.CCOC(=O)c1cnc2nc(C)c(OC)cc2c1Nc1ccc(OC)cc1.Cl.O.
What is the InChIKey of bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride?
The InChIKey is IGVYXWFZQHYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N3O4.ClH.H2O/c2*1-5-27-20(24)16-11-21-19-15(10-17(26-4)12(2)22-19)18(16)23-13-6-8-14(25-3)9-7-13;;/h2*6-11H,5H2,1-4H3,(H,21,22,23);1H;1H2.
What are the key properties of bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride?
bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride has a molecular weight of 789.29 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride is sourced from PubChem (CID 67626157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).