6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile

C25H24N4O5 — CID 139388095

About 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile

6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile (PubChem CID 139388095) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
• PubChem CID: 139388095
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
• SMILES: COc1cc(-c2ccc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c(OC)n2)ncc1C#N
• InChI: InChI=1S/C25H24N4O5/c1-14-17(5-6-18-19(14)13-34-25(18)31)22(30)12-27-10-15-4-7-20(29-24(15)33-3)21-8-23(32-2)16(9-26)11-28-21/h4-8,11,22,27,30H,10,12-13H2,1-3H3/t22-/m0/s1
• InChIKey: BFAHSDMUEZPJNH-QFIPXVFZSA-N
• XLogP: 2.83
• TPSA: 126.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?

The IUPAC name of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile (CID 139388095) is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile.

What is the SMILES notation for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?

The canonical SMILES for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile is COc1cc(-c2ccc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c(OC)n2)ncc1C#N.

What is the InChIKey of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?

The InChIKey is BFAHSDMUEZPJNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-14-17(5-6-18-19(14)13-34-25(18)31)22(30)12-27-10-15-4-7-20(29-24(15)33-3)21-8-23(32-2)16(9-26)11-28-21/h4-8,11,22,27,30H,10,12-13H2,1-3H3/t22-/m0/s1.

What are the key properties of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?

6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-6-methoxy-2-pyridinyl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 139388095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).