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

C28H25N5O7 — CID 50912841

IUPACmethyl 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1
InChIInChI=1S/C28H25N5O7/c1-16-31-32-26(38-16)17-4-7-20(8-5-17)39-21-12-19(13-22(14-21)40-23-10-11-33(2)27(23)35)25(34)30-24-9-6-18(15-29-24)28(36)37-3/h4-9,12-15,23H,10-11H2,1-3H3,(H,29,30,34)
InChIKeyQZIXNDNQDZHQEA-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.88
Rot. Bonds8

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

methyl 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylate (PubChem CID 50912841) has the molecular formula C28H25N5O7 and a molecular weight of 543.54 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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylate
PubChem CID50912841
Molecular FormulaC28H25N5O7
Molecular Weight543.54 g/mol
Exact Mass543.18
IUPAC Namemethyl 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1
InChIInChI=1S/C28H25N5O7/c1-16-31-32-26(38-16)17-4-7-20(8-5-17)39-21-12-19(13-22(14-21)40-23-10-11-33(2)27(23)35)25(34)30-24-9-6-18(15-29-24)28(36)37-3/h4-9,12-15,23H,10-11H2,1-3H3,(H,29,30,34)
InChIKeyQZIXNDNQDZHQEA-UHFFFAOYSA-N
XLogP3.88
TPSA145.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.88
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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylate (CID 50912841) is methyl 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)c2cc(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)oxybenzoyl]amino]pyridine-3-carboxylate?
The InChIKey is QZIXNDNQDZHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7/c1-16-31-32-26(38-16)17-4-7-20(8-5-17)39-21-12-19(13-22(14-21)40-23-10-11-33(2)27(23)35)25(34)30-24-9-6-18(15-29-24)28(36)37-3/h4-9,12-15,23H,10-11H2,1-3H3,(H,29,30,34).
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)oxybenzoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylate has a molecular weight of 543.54 g/mol, XLogP of 3.88, 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)oxybenzoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 50912841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).