6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile

C26H29N7O2 — CID 137351454

IUPAC6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2nc(C)c(CN3CC(c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N
InChIInChI=1S/C26H29N7O2/c1-15-8-24(28-10-18(15)9-27)33-30-17(3)22(31-33)11-32-12-23(29-26(4,5)14-32)19-6-7-20-21(16(19)2)13-35-25(20)34/h6-8,10,23,29H,11-14H2,1-5H3
InChIKeyUGNJOBSGYFQSAS-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.05
Rot. Bonds4

About 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351454) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137351454
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2nc(C)c(CN3CC(c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N
InChIInChI=1S/C26H29N7O2/c1-15-8-24(28-10-18(15)9-27)33-30-17(3)22(31-33)11-32-12-23(29-26(4,5)14-32)19-6-7-20-21(16(19)2)13-35-25(20)34/h6-8,10,23,29H,11-14H2,1-5H3
InChIKeyUGNJOBSGYFQSAS-UHFFFAOYSA-N
XLogP3.05
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile (CID 137351454) is 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2nc(C)c(CN3CC(c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N.
What is the InChIKey of 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is UGNJOBSGYFQSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-15-8-24(28-10-18(15)9-27)33-30-17(3)22(31-33)11-32-12-23(29-26(4,5)14-32)19-6-7-20-21(16(19)2)13-35-25(20)34/h6-8,10,23,29H,11-14H2,1-5H3.
What are the key properties of 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 471.57 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).