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

C25H24N4O3 — CID 139388233

IUPAC6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C25H24N4O3/c1-15-8-23(28-11-18(15)9-26)22-7-4-17(10-27-22)12-29(3)13-24(30)19-5-6-20-21(16(19)2)14-32-25(20)31/h4-8,10-11,24,30H,12-14H2,1-3H3
InChIKeyGVHQYBKSFJBFCW-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.47
Rot. Bonds6

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

6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388233) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile
PubChem CID139388233
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C25H24N4O3/c1-15-8-23(28-11-18(15)9-26)22-7-4-17(10-27-22)12-29(3)13-24(30)19-5-6-20-21(16(19)2)14-32-25(20)31/h4-8,10-11,24,30H,12-14H2,1-3H3
InChIKeyGVHQYBKSFJBFCW-UHFFFAOYSA-N
XLogP3.47
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile (CID 139388233) is 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2ccc(CN(C)CC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N.
What is the InChIKey of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is GVHQYBKSFJBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-8-23(28-11-18(15)9-26)22-7-4-17(10-27-22)12-29(3)13-24(30)19-5-6-20-21(16(19)2)14-32-25(20)31/h4-8,10-11,24,30H,12-14H2,1-3H3.
What are the key properties of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile?
6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).