[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone

C26H28N4O2 — CID 20664668

IUPAC[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(CO)(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-20-5-3-4-6-22(20)15-26(18-31)11-13-29(14-12-26)25(32)24-16-28-19-30(24)17-21-7-9-23(27-2)10-8-21/h3-10,16,19,31H,11-15,17-18H2,1H3
InChIKeyYSHKZYHSORQFSO-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.25
Rot. Bonds6

About [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone

[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone (PubChem CID 20664668) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
PubChem CID20664668
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(CO)(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-20-5-3-4-6-22(20)15-26(18-31)11-13-29(14-12-26)25(32)24-16-28-19-30(24)17-21-7-9-23(27-2)10-8-21/h3-10,16,19,31H,11-15,17-18H2,1H3
InChIKeyYSHKZYHSORQFSO-UHFFFAOYSA-N
XLogP4.25
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 20664630
1-[3-[(4-cyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 21193204
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664666
4-[[5-[2-[4-(methoxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 54113299
[4-[(2-isocyanophenyl)methyl]-1-[[3-[(4-isocyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperidin-4-yl]methanol
CID 20664654
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 42215969
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone
CID 167890521
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56752488

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone (CID 20664668) is [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone is [C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(CO)(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The InChIKey is YSHKZYHSORQFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-20-5-3-4-6-22(20)15-26(18-31)11-13-29(14-12-26)25(32)24-16-28-19-30(24)17-21-7-9-23(27-2)10-8-21/h3-10,16,19,31H,11-15,17-18H2,1H3.
What are the key properties of [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone has a molecular weight of 428.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone is sourced from PubChem (CID 20664668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).