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

C24H22N4O4 — CID 137351027

IUPAC6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C24H22N4O4/c1-14-17(4-5-18-19(14)13-32-24(18)30)22(29)12-26-9-15-3-6-20(27-10-15)21-7-23(31-2)16(8-25)11-28-21/h3-7,10-11,22,26,29H,9,12-13H2,1-2H3
InChIKeyCRSWETGPRHQSRL-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.83
Rot. Bonds7

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

6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile (PubChem CID 137351027) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
PubChem CID137351027
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C24H22N4O4/c1-14-17(4-5-18-19(14)13-32-24(18)30)22(29)12-26-9-15-3-6-20(27-10-15)21-7-23(31-2)16(8-25)11-28-21/h3-7,10-11,22,26,29H,9,12-13H2,1-2H3
InChIKeyCRSWETGPRHQSRL-UHFFFAOYSA-N
XLogP2.83
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-(1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-4-methylpyridine-3-carbonitrile
CID 49802220
6-(1-Hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-5-methylpyridine-3-carbonitrile
CID 49802221
6-[1-Hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methyl-pyridine-3-carbonitrile
CID 59568650
6-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxypyridine-3-carbonitrile
CID 59568652
6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxypyridine-3-carbonitrile
CID 59568656
6-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68431603
6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68432911
5-[8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 117852221
5-[8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methylpyridine-2-carbonitrile
CID 117852234
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
4-cyclopropyl-6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 122188565
6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 122188566

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile (CID 137351027) is 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile is COc1cc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N.
What is the InChIKey of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?
The InChIKey is CRSWETGPRHQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-14-17(4-5-18-19(14)13-32-24(18)30)22(29)12-26-9-15-3-6-20(27-10-15)21-7-23(31-2)16(8-25)11-28-21/h3-7,10-11,22,26,29H,9,12-13H2,1-2H3.
What are the key properties of 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile?
6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile has a molecular weight of 430.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 137351027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).