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

C23H23N5O3 — CID 139388335

IUPAC6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2C)ncc1C#N
InChIInChI=1S/C23H23N5O3/c1-13-6-20(26-8-15(13)7-24)22-27-16(11-28(22)3)9-25-10-21(29)17-4-5-18-19(14(17)2)12-31-23(18)30/h4-6,8,11,21,25,29H,9-10,12H2,1-3H3/t21-/m0/s1
InChIKeyGWLQXXITKGZPTM-NRFANRHFSA-N
MW417.47 g/mol
LogP2.46
Rot. Bonds6

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

6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388335) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile
PubChem CID139388335
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2C)ncc1C#N
InChIInChI=1S/C23H23N5O3/c1-13-6-20(26-8-15(13)7-24)22-27-16(11-28(22)3)9-25-10-21(29)17-4-5-18-19(14(17)2)12-31-23(18)30/h4-6,8,11,21,25,29H,9-10,12H2,1-3H3/t21-/m0/s1
InChIKeyGWLQXXITKGZPTM-NRFANRHFSA-N
XLogP2.46
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile (CID 139388335) is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2nc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2C)ncc1C#N.
What is the InChIKey of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is GWLQXXITKGZPTM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-6-20(26-8-15(13)7-24)22-27-16(11-28(22)3)9-25-10-21(29)17-4-5-18-19(14(17)2)12-31-23(18)30/h4-6,8,11,21,25,29H,9-10,12H2,1-3H3/t21-/m0/s1.
What are the key properties of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).