2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

C29H31N5O — CID 67586306

IUPAC2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1ncc(CN2CCC(CO)(Cc3ccc4ccccc4n3)CC2)n1Cc1ccccc1C#N
InChIInChI=1S/C29H31N5O/c1-22-31-18-27(34(22)19-25-8-3-2-7-24(25)17-30)20-33-14-12-29(21-35,13-15-33)16-26-11-10-23-6-4-5-9-28(23)32-26/h2-11,18,35H,12-16,19-21H2,1H3
InChIKeyUHJWGMYXLBXBFW-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.48
Rot. Bonds7

About 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (PubChem CID 67586306) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
PubChem CID67586306
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1ncc(CN2CCC(CO)(Cc3ccc4ccccc4n3)CC2)n1Cc1ccccc1C#N
InChIInChI=1S/C29H31N5O/c1-22-31-18-27(34(22)19-25-8-3-2-7-24(25)17-30)20-33-14-12-29(21-35,13-15-33)16-26-11-10-23-6-4-5-9-28(23)32-26/h2-11,18,35H,12-16,19-21H2,1H3
InChIKeyUHJWGMYXLBXBFW-UHFFFAOYSA-N
XLogP4.48
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (CID 67586306) is 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is Cc1ncc(CN2CCC(CO)(Cc3ccc4ccccc4n3)CC2)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is UHJWGMYXLBXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-22-31-18-27(34(22)19-25-8-3-2-7-24(25)17-30)20-33-14-12-29(21-35,13-15-33)16-26-11-10-23-6-4-5-9-28(23)32-26/h2-11,18,35H,12-16,19-21H2,1H3.
What are the key properties of 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 465.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(hydroxymethyl)-4-(quinolin-2-ylmethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67586306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).