4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile

C31H36N4O3S — CID 18707465

IUPAC4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(CCO)(Cc3ccncc3)N=C2SCC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C31H36N4O3S/c1-20-24(14-25-15-26(20)30(25,2)3)18-35-28(38)31(10-13-36,16-21-8-11-33-12-9-21)34-29(35)39-19-27(37)23-6-4-22(17-32)5-7-23/h4-9,11-12,20,24-26,36H,10,13-16,18-19H2,1-3H3
InChIKeyGLPRKLMXAKRQGA-UHFFFAOYSA-N
MW544.72 g/mol
LogP4.75
Rot. Bonds9

About 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile

4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile (PubChem CID 18707465) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile
PubChem CID18707465
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(CCO)(Cc3ccncc3)N=C2SCC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C31H36N4O3S/c1-20-24(14-25-15-26(20)30(25,2)3)18-35-28(38)31(10-13-36,16-21-8-11-33-12-9-21)34-29(35)39-19-27(37)23-6-4-22(17-32)5-7-23/h4-9,11-12,20,24-26,36H,10,13-16,18-19H2,1-3H3
InChIKeyGLPRKLMXAKRQGA-UHFFFAOYSA-N
XLogP4.75
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile (CID 18707465) is 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile is CC1C(CN2C(=O)C(CCO)(Cc3ccncc3)N=C2SCC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C.
What is the InChIKey of 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile?
The InChIKey is GLPRKLMXAKRQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-20-24(14-25-15-26(20)30(25,2)3)18-35-28(38)31(10-13-36,16-21-8-11-33-12-9-21)34-29(35)39-19-27(37)23-6-4-22(17-32)5-7-23/h4-9,11-12,20,24-26,36H,10,13-16,18-19H2,1-3H3.
What are the key properties of 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile?
4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile has a molecular weight of 544.72 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethyl)-5-oxo-4-(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazol-2-yl]sulfanylacetyl]benzonitrile is sourced from PubChem (CID 18707465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).