methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate

C29H25N3O5 — CID 53494668

IUPACmethyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)c1
InChIInChI=1S/C29H25N3O5/c1-36-21-8-4-7-20(15-21)31-25-16-24(32-23-11-12-30-28(34)27(23)25)18-6-3-5-17(13-18)22-14-19(29(35)37-2)9-10-26(22)33/h3-10,13-16,33H,11-12H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyGDLQUSDYOPWASC-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.95
Rot. Bonds6

About methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate

methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate (PubChem CID 53494668) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
PubChem CID53494668
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Namemethyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)c1
InChIInChI=1S/C29H25N3O5/c1-36-21-8-4-7-20(15-21)31-25-16-24(32-23-11-12-30-28(34)27(23)25)18-6-3-5-17(13-18)22-14-19(29(35)37-2)9-10-26(22)33/h3-10,13-16,33H,11-12H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyGDLQUSDYOPWASC-UHFFFAOYSA-N
XLogP4.95
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate (CID 53494668) is methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate is COC(=O)c1ccc(O)c(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The InChIKey is GDLQUSDYOPWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-36-21-8-4-7-20(15-21)31-25-16-24(32-23-11-12-30-28(34)27(23)25)18-6-3-5-17(13-18)22-14-19(29(35)37-2)9-10-26(22)33/h3-10,13-16,33H,11-12H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate is sourced from PubChem (CID 53494668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).