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

C22H20N4O5 — CID 139388198

IUPAC6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,2-oxazol-3-yl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)on2)ncc1C#N
InChIInChI=1S/C22H20N4O5/c1-12-15(3-4-16-17(12)11-30-22(16)28)20(27)10-24-9-14-5-19(26-31-14)18-6-21(29-2)13(7-23)8-25-18/h3-6,8,20,24,27H,9-11H2,1-2H3/t20-/m0/s1
InChIKeyDSMPXBUTQOSZGI-FQEVSTJZSA-N
MW420.43 g/mol
LogP2.42
Rot. Bonds7

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-methoxypyridine-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-methoxypyridine-3-carbonitrile (PubChem CID 139388198) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 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-methoxypyridine-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-methoxypyridine-3-carbonitrile
PubChem CID139388198
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
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-methoxypyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)on2)ncc1C#N
InChIInChI=1S/C22H20N4O5/c1-12-15(3-4-16-17(12)11-30-22(16)28)20(27)10-24-9-14-5-19(26-31-14)18-6-21(29-2)13(7-23)8-25-18/h3-6,8,20,24,27H,9-11H2,1-2H3/t20-/m0/s1
InChIKeyDSMPXBUTQOSZGI-FQEVSTJZSA-N
XLogP2.42
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxypyridine-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-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]-1,2-oxazol-3-yl]-4-methoxypyridine-3-carbonitrile (CID 139388198) 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-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]-1,2-oxazol-3-yl]-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]-1,2-oxazol-3-yl]-4-methoxypyridine-3-carbonitrile is COc1cc(-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-methoxypyridine-3-carbonitrile?
The InChIKey is DSMPXBUTQOSZGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12-15(3-4-16-17(12)11-30-22(16)28)20(27)10-24-9-14-5-19(26-31-14)18-6-21(29-2)13(7-23)8-25-18/h3-6,8,20,24,27H,9-11H2,1-2H3/t20-/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-methoxypyridine-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-methoxypyridine-3-carbonitrile has a molecular weight of 420.43 g/mol, XLogP of 2.42, 7 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]-1,2-oxazol-3-yl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 139388198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).