6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate

C49H46N6O6 — CID 67873064

IUPAC6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(Oc2ccccc2)cc1.CCOc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ccnc2nc1C
InChIInChI=1S/C26H25N3O4.C23H21N3O2/c1-4-31-23-15-21-24(22(26(30)32-5-2)16-27-25(21)28-17(23)3)29-18-11-13-20(14-12-18)33-19-9-7-6-8-10-19;1-3-27-22-15-20-21(13-14-24-23(20)25-16(22)2)26-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18/h6-16H,4-5H2,1-3H3,(H,27,28,29);4-15H,3H2,1-2H3,(H,24,25,26)
InChIKeyBGVIOSMWEULZQE-UHFFFAOYSA-N
MW814.94 g/mol
LogP11.92
Rot. Bonds14

About 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate

6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate (PubChem CID 67873064) has the molecular formula C49H46N6O6 and a molecular weight of 814.94 g/mol. Its IUPAC name is 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
PubChem CID67873064
Molecular FormulaC49H46N6O6
Molecular Weight814.94 g/mol
Exact Mass814.35
IUPAC Name6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(Oc2ccccc2)cc1.CCOc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ccnc2nc1C
InChIInChI=1S/C26H25N3O4.C23H21N3O2/c1-4-31-23-15-21-24(22(26(30)32-5-2)16-27-25(21)28-17(23)3)29-18-11-13-20(14-12-18)33-19-9-7-6-8-10-19;1-3-27-22-15-20-21(13-14-24-23(20)25-16(22)2)26-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18/h6-16H,4-5H2,1-3H3,(H,27,28,29);4-15H,3H2,1-2H3,(H,24,25,26)
InChIKeyBGVIOSMWEULZQE-UHFFFAOYSA-N
XLogP11.92
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate (CID 67873064) is 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1ccc(Oc2ccccc2)cc1.CCOc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ccnc2nc1C.
What is the InChIKey of 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate?
The InChIKey is BGVIOSMWEULZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4.C23H21N3O2/c1-4-31-23-15-21-24(22(26(30)32-5-2)16-27-25(21)28-17(23)3)29-18-11-13-20(14-12-18)33-19-9-7-6-8-10-19;1-3-27-22-15-20-21(13-14-24-23(20)25-16(22)2)26-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18/h6-16H,4-5H2,1-3H3,(H,27,28,29);4-15H,3H2,1-2H3,(H,24,25,26).
What are the key properties of 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate?
6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate has a molecular weight of 814.94 g/mol, XLogP of 11.92, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 67873064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).