methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate

C27H25N5O6 — CID 66971968

IUPACmethyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1
InChIInChI=1S/C27H25N5O6/c1-16-30-31-25(36-16)17-4-7-20(8-5-17)37-21-12-19(29-24-9-6-18(15-28-24)27(34)35-3)13-22(14-21)38-23-10-11-32(2)26(23)33/h4-9,12-15,23H,10-11H2,1-3H3,(H,28,29)
InChIKeyGATYZOJDYBXYFU-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.37
Rot. Bonds8

About methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate

methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate (PubChem CID 66971968) has the molecular formula C27H25N5O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate
PubChem CID66971968
Molecular FormulaC27H25N5O6
Molecular Weight515.53 g/mol
Exact Mass515.18
IUPAC Namemethyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1
InChIInChI=1S/C27H25N5O6/c1-16-30-31-25(36-16)17-4-7-20(8-5-17)37-21-12-19(29-24-9-6-18(15-28-24)27(34)35-3)13-22(14-21)38-23-10-11-32(2)26(23)33/h4-9,12-15,23H,10-11H2,1-3H3,(H,28,29)
InChIKeyGATYZOJDYBXYFU-UHFFFAOYSA-N
XLogP4.37
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate (CID 66971968) is methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1.
What is the InChIKey of methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate?
The InChIKey is GATYZOJDYBXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6/c1-16-30-31-25(36-16)17-4-7-20(8-5-17)37-21-12-19(29-24-9-6-18(15-28-24)27(34)35-3)13-22(14-21)38-23-10-11-32(2)26(23)33/h4-9,12-15,23H,10-11H2,1-3H3,(H,28,29).
What are the key properties of methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate?
methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylate is sourced from PubChem (CID 66971968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).