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

C25H24N4O4 — CID 137350497

IUPAC6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)on2)ncc1C#N
InChIInChI=1S/C25H24N4O4/c1-14-7-22(27-10-16(14)9-26)23-8-17(33-28-23)11-29-6-5-24(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7-8,10,20,24,30H,5-6,11-13H2,1-2H3/t20-,24+/m0/s1
InChIKeyJBHJLLWYOPAMGA-GBXCKJPGSA-N
MW444.49 g/mol
LogP3.25
Rot. Bonds4

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

6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137350497) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137350497
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)on2)ncc1C#N
InChIInChI=1S/C25H24N4O4/c1-14-7-22(27-10-16(14)9-26)23-8-17(33-28-23)11-29-6-5-24(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7-8,10,20,24,30H,5-6,11-13H2,1-2H3/t20-,24+/m0/s1
InChIKeyJBHJLLWYOPAMGA-GBXCKJPGSA-N
XLogP3.25
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
CID 137351045
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxypyridine-3-carbonitrile
CID 77938792
6-({2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]octahydro-5H-pyrrolo[3,4-c]pyridine-5-yl}carbonyl)pyridine-3-carbonitrile
CID 71557322
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121335756
US10501449, Example 210-I
CID 137351017
US10723723, Example 130
CID 137351025
US10723723, Example 140
CID 139388168
US10723723, Example 137
CID 139388198
US10723723, Example 22-II
CID 139388233
3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 58539661
6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 66644086
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 70833664

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile (CID 137350497) is 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)on2)ncc1C#N.
What is the InChIKey of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is JBHJLLWYOPAMGA-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-7-22(27-10-16(14)9-26)23-8-17(33-28-23)11-29-6-5-24(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7-8,10,20,24,30H,5-6,11-13H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile?
6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).