6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile

C26H25N3O3 — CID 139388306

IUPAC6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cc2)ncc1C#N
InChIInChI=1S/C26H25N3O3/c1-16-10-24(28-12-20(16)11-27)19-6-4-18(5-7-19)13-29(3)14-25(30)21-8-9-22-23(17(21)2)15-32-26(22)31/h4-10,12,25,30H,13-15H2,1-3H3
InChIKeyGTBYTVJPSZSQQA-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.07
Rot. Bonds6

About 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile

6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388306) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile
PubChem CID139388306
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cc2)ncc1C#N
InChIInChI=1S/C26H25N3O3/c1-16-10-24(28-12-20(16)11-27)19-6-4-18(5-7-19)13-29(3)14-25(30)21-8-9-22-23(17(21)2)15-32-26(22)31/h4-10,12,25,30H,13-15H2,1-3H3
InChIKeyGTBYTVJPSZSQQA-UHFFFAOYSA-N
XLogP4.07
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile (CID 139388306) is 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cc2)ncc1C#N.
What is the InChIKey of 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is GTBYTVJPSZSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16-10-24(28-12-20(16)11-27)19-6-4-18(5-7-19)13-29(3)14-25(30)21-8-9-22-23(17(21)2)15-32-26(22)31/h4-10,12,25,30H,13-15H2,1-3H3.
What are the key properties of 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile?
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 427.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]phenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).