4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile

C25H26N6O2 — CID 137351101

IUPAC4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C25H26N6O2/c1-15-6-24(27-8-18(15)7-26)31-11-19(28-14-31)10-30-9-16(2)29-23(12-30)20-4-5-21-22(17(20)3)13-33-25(21)32/h4-6,8,11,14,16,23,29H,9-10,12-13H2,1-3H3/t16-,23-/m0/s1
InChIKeyVOSSLQPSWSECLU-HJPURHCSSA-N
MW442.52 g/mol
LogP2.96
Rot. Bonds4

About 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile (PubChem CID 137351101) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile
PubChem CID137351101
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C25H26N6O2/c1-15-6-24(27-8-18(15)7-26)31-11-19(28-14-31)10-30-9-16(2)29-23(12-30)20-4-5-21-22(17(20)3)13-33-25(21)32/h4-6,8,11,14,16,23,29H,9-10,12-13H2,1-3H3/t16-,23-/m0/s1
InChIKeyVOSSLQPSWSECLU-HJPURHCSSA-N
XLogP2.96
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile (CID 137351101) is 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is VOSSLQPSWSECLU-HJPURHCSSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-6-24(27-8-18(15)7-26)31-11-19(28-14-31)10-30-9-16(2)29-23(12-30)20-4-5-21-22(17(20)3)13-33-25(21)32/h4-6,8,11,14,16,23,29H,9-10,12-13H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).