4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide

C25H29N3O4 — CID 158541890

IUPAC4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(O)c(CC(=O)Cc2ccnc(C(=O)NC3(C#N)CCOCC3)c2)c1
InChIInChI=1S/C25H29N3O4/c1-24(2,3)19-4-5-22(30)18(14-19)15-20(29)12-17-6-9-27-21(13-17)23(31)28-25(16-26)7-10-32-11-8-25/h4-6,9,13-14,30H,7-8,10-12,15H2,1-3H3,(H,28,31)
InChIKeyHOPUDLXXTJAPFO-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.24
Rot. Bonds6

About 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide

4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide (PubChem CID 158541890) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide
PubChem CID158541890
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(O)c(CC(=O)Cc2ccnc(C(=O)NC3(C#N)CCOCC3)c2)c1
InChIInChI=1S/C25H29N3O4/c1-24(2,3)19-4-5-22(30)18(14-19)15-20(29)12-17-6-9-27-21(13-17)23(31)28-25(16-26)7-10-32-11-8-25/h4-6,9,13-14,30H,7-8,10-12,15H2,1-3H3,(H,28,31)
InChIKeyHOPUDLXXTJAPFO-UHFFFAOYSA-N
XLogP3.24
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide (CID 158541890) is 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide is CC(C)(C)c1ccc(O)c(CC(=O)Cc2ccnc(C(=O)NC3(C#N)CCOCC3)c2)c1.
What is the InChIKey of 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide?
The InChIKey is HOPUDLXXTJAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-24(2,3)19-4-5-22(30)18(14-19)15-20(29)12-17-6-9-27-21(13-17)23(31)28-25(16-26)7-10-32-11-8-25/h4-6,9,13-14,30H,7-8,10-12,15H2,1-3H3,(H,28,31).
What are the key properties of 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide?
4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158541890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).