6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile

C22H20N4O4 — CID 139388168

IUPAC6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)on2)ncc1C#N
InChIInChI=1S/C22H20N4O4/c1-12-5-19(25-8-14(12)7-23)20-6-15(30-26-20)9-24-10-21(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-6,8,21,24,27H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyLULRSIJEMWMGOQ-NRFANRHFSA-N
MW404.43 g/mol
LogP2.72
Rot. Bonds6

About 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile

6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388168) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
PubChem CID139388168
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)on2)ncc1C#N
InChIInChI=1S/C22H20N4O4/c1-12-5-19(25-8-14(12)7-23)20-6-15(30-26-20)9-24-10-21(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-6,8,21,24,27H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyLULRSIJEMWMGOQ-NRFANRHFSA-N
XLogP2.72
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile with MolForge

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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]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile (CID 139388168) is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-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]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)on2)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]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is LULRSIJEMWMGOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-12-5-19(25-8-14(12)7-23)20-6-15(30-26-20)9-24-10-21(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-6,8,21,24,27H,9-11H2,1-2H3/t21-/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]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).