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

C28H27N5O6 — CID 66972350

IUPACmethyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(OCC3CCN(C)C3=O)cc(Oc3ccc(-c4nnc(C)o4)cc3)c2)nc1
InChIInChI=1S/C28H27N5O6/c1-17-31-32-26(38-17)18-4-7-22(8-5-18)39-24-13-21(30-25-9-6-19(15-29-25)28(35)36-3)12-23(14-24)37-16-20-10-11-33(2)27(20)34/h4-9,12-15,20H,10-11,16H2,1-3H3,(H,29,30)
InChIKeyBWAKRXKJXFJCDH-UHFFFAOYSA-N
MW529.55 g/mol
LogP4.62
Rot. Bonds9

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

methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]pyridine-3-carboxylate (PubChem CID 66972350) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 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)methoxy]anilino]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)methoxy]anilino]pyridine-3-carboxylate
PubChem CID66972350
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Namemethyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(OCC3CCN(C)C3=O)cc(Oc3ccc(-c4nnc(C)o4)cc3)c2)nc1
InChIInChI=1S/C28H27N5O6/c1-17-31-32-26(38-17)18-4-7-22(8-5-18)39-24-13-21(30-25-9-6-19(15-29-25)28(35)36-3)12-23(14-24)37-16-20-10-11-33(2)27(20)34/h4-9,12-15,20H,10-11,16H2,1-3H3,(H,29,30)
InChIKeyBWAKRXKJXFJCDH-UHFFFAOYSA-N
XLogP4.62
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]pyridine-3-carboxylate with MolForge

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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)methoxy]anilino]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)methoxy]anilino]pyridine-3-carboxylate (CID 66972350) is methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]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)methoxy]anilino]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)methoxy]anilino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(OCC3CCN(C)C3=O)cc(Oc3ccc(-c4nnc(C)o4)cc3)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)methoxy]anilino]pyridine-3-carboxylate?
The InChIKey is BWAKRXKJXFJCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-17-31-32-26(38-17)18-4-7-22(8-5-18)39-24-13-21(30-25-9-6-19(15-29-25)28(35)36-3)12-23(14-24)37-16-20-10-11-33(2)27(20)34/h4-9,12-15,20H,10-11,16H2,1-3H3,(H,29,30).
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)methoxy]anilino]pyridine-3-carboxylate?
methyl 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-[(1-methyl-2-oxopyrrolidin-3-yl)methoxy]anilino]pyridine-3-carboxylate has a molecular weight of 529.55 g/mol, XLogP of 4.62, 9 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)methoxy]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 66972350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).