methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

C28H27N3O4 — CID 24800869

IUPACmethyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN(C)C)cc4)cc3)o2)n1
InChIInChI=1S/C28H27N3O4/c1-31(2)18-20-9-14-22(15-10-20)21-12-7-19(8-13-21)11-16-25(32)27-29-17-26(35-27)23-5-4-6-24(30-23)28(33)34-3/h4-10,12-15,17H,11,16,18H2,1-3H3
InChIKeyOQZTUXXMTHYBAE-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.07
Rot. Bonds9

About methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (PubChem CID 24800869) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
PubChem CID24800869
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namemethyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN(C)C)cc4)cc3)o2)n1
InChIInChI=1S/C28H27N3O4/c1-31(2)18-20-9-14-22(15-10-20)21-12-7-19(8-13-21)11-16-25(32)27-29-17-26(35-27)23-5-4-6-24(30-23)28(33)34-3/h4-10,12-15,17H,11,16,18H2,1-3H3
InChIKeyOQZTUXXMTHYBAE-UHFFFAOYSA-N
XLogP5.07
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (CID 24800869) is methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN(C)C)cc4)cc3)o2)n1.
What is the InChIKey of methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The InChIKey is OQZTUXXMTHYBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-31(2)18-20-9-14-22(15-10-20)21-12-7-19(8-13-21)11-16-25(32)27-29-17-26(35-27)23-5-4-6-24(30-23)28(33)34-3/h4-10,12-15,17H,11,16,18H2,1-3H3.
What are the key properties of methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).