bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride

C44H51ClN6O8 — CID 67626501

IUPACbis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.Cl
InChIInChI=1S/2C22H25N3O4.ClH/c2*1-6-28-19-11-16-20(25-18-9-8-15(27-5)10-13(18)3)17(22(26)29-7-2)12-23-21(16)24-14(19)4;/h2*8-12H,6-7H2,1-5H3,(H,23,24,25);1H
InChIKeyBLGJTVJQAUOZLG-UHFFFAOYSA-N
MW827.38 g/mol
LogP9.57
Rot. Bonds14

About bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride

bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride (PubChem CID 67626501) has the molecular formula C44H51ClN6O8 and a molecular weight of 827.38 g/mol. Its IUPAC name is bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride.

Molecular Properties

Compound Namebis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride
PubChem CID67626501
Molecular FormulaC44H51ClN6O8
Molecular Weight827.38 g/mol
Exact Mass826.35
IUPAC Namebis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.Cl
InChIInChI=1S/2C22H25N3O4.ClH/c2*1-6-28-19-11-16-20(25-18-9-8-15(27-5)10-13(18)3)17(22(26)29-7-2)12-23-21(16)24-14(19)4;/h2*8-12H,6-7H2,1-5H3,(H,23,24,25);1H
InChIKeyBLGJTVJQAUOZLG-UHFFFAOYSA-N
XLogP9.57
TPSA165.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.38
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride?
The IUPAC name of bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride (CID 67626501) is bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride.
What is the SMILES notation for bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride?
The canonical SMILES for bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride is CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(OC)cc1C.Cl.
What is the InChIKey of bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride?
The InChIKey is BLGJTVJQAUOZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N3O4.ClH/c2*1-6-28-19-11-16-20(25-18-9-8-15(27-5)10-13(18)3)17(22(26)29-7-2)12-23-21(16)24-14(19)4;/h2*8-12H,6-7H2,1-5H3,(H,23,24,25);1H.
What are the key properties of bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride?
bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride has a molecular weight of 827.38 g/mol, XLogP of 9.57, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride is sourced from PubChem (CID 67626501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).