methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C25H26N2O7 — CID 110208200

IUPACmethyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)cc2)c1O
InChIInChI=1S/C25H26N2O7/c1-32-17-7-3-15(4-8-17)11-12-34-18-9-5-16(6-10-18)19(13-21(26)28)22-23(29)20(25(31)33-2)14-27-24(22)30/h3-10,14,19H,11-13H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyXBEMLGFPCQOBNK-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.50
Rot. Bonds10

About methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 110208200) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID110208200
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Namemethyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)cc2)c1O
InChIInChI=1S/C25H26N2O7/c1-32-17-7-3-15(4-8-17)11-12-34-18-9-5-16(6-10-18)19(13-21(26)28)22-23(29)20(25(31)33-2)14-27-24(22)30/h3-10,14,19H,11-13H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyXBEMLGFPCQOBNK-UHFFFAOYSA-N
XLogP2.50
TPSA140.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 110208200) is methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(C(CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)cc2)c1O.
What is the InChIKey of methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is XBEMLGFPCQOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-32-17-7-3-15(4-8-17)11-12-34-18-9-5-16(6-10-18)19(13-21(26)28)22-23(29)20(25(31)33-2)14-27-24(22)30/h3-10,14,19H,11-13H2,1-2H3,(H2,26,28)(H2,27,29,30).
What are the key properties of methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 110208200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).