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

C24H22N4O3 — CID 134524188

IUPAC6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C24H22N4O3/c1-14-7-22(28-11-17(14)8-25)21-6-3-16(10-27-21)9-26-12-23(29)18-4-5-19-20(15(18)2)13-31-24(19)30/h3-7,10-11,23,26,29H,9,12-13H2,1-2H3
InChIKeyBUVBMCQPLQRPEW-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.13
Rot. Bonds6

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

6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile (PubChem CID 134524188) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 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-methylpyridine-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-methylpyridine-3-carbonitrile
PubChem CID134524188
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C24H22N4O3/c1-14-7-22(28-11-17(14)8-25)21-6-3-16(10-27-21)9-26-12-23(29)18-4-5-19-20(15(18)2)13-31-24(19)30/h3-7,10-11,23,26,29H,9,12-13H2,1-2H3
InChIKeyBUVBMCQPLQRPEW-UHFFFAOYSA-N
XLogP3.13
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-Chloro-6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 49802222
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
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-3-carbonitrile
CID 117852380
US10723723, Example 128
CID 139388176

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-methylpyridine-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-methylpyridine-3-carbonitrile (CID 134524188) is 6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methylpyridine-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-methylpyridine-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-methylpyridine-3-carbonitrile is Cc1cc(-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-methylpyridine-3-carbonitrile?
The InChIKey is BUVBMCQPLQRPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-14-7-22(28-11-17(14)8-25)21-6-3-16(10-27-21)9-26-12-23(29)18-4-5-19-20(15(18)2)13-31-24(19)30/h3-7,10-11,23,26,29H,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-methylpyridine-3-carbonitrile?
6-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylpyridine-3-carbonitrile is sourced from PubChem (CID 134524188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).