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

C22H22N6O4 — CID 139388102

IUPAC4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCCOc1cc(-n2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N
InChIInChI=1S/C22H22N6O4/c1-3-31-20-6-21(25-8-14(20)7-23)28-26-10-15(27-28)9-24-11-19(29)16-4-5-17-18(13(16)2)12-32-22(17)30/h4-6,8,10,19,24,29H,3,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyZVOZNSKOFYMDJZ-IBGZPJMESA-N
MW434.46 g/mol
LogP1.73
Rot. Bonds8

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

4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile (PubChem CID 139388102) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile
PubChem CID139388102
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCCOc1cc(-n2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N
InChIInChI=1S/C22H22N6O4/c1-3-31-20-6-21(25-8-14(20)7-23)28-26-10-15(27-28)9-24-11-19(29)16-4-5-17-18(13(16)2)12-32-22(17)30/h4-6,8,10,19,24,29H,3,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyZVOZNSKOFYMDJZ-IBGZPJMESA-N
XLogP1.73
TPSA135.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile (CID 139388102) is 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile is CCOc1cc(-n2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N.
What is the InChIKey of 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is ZVOZNSKOFYMDJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N6O4/c1-3-31-20-6-21(25-8-14(20)7-23)28-26-10-15(27-28)9-24-11-19(29)16-4-5-17-18(13(16)2)12-32-22(17)30/h4-6,8,10,19,24,29H,3,9,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile?
4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 434.46 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]triazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 139388102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).