1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile

C26H25N5O — CID 20664630

IUPAC1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C#N)(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H25N5O/c1-20-5-3-4-6-22(20)15-26(18-27)11-13-30(14-12-26)25(32)24-16-29-19-31(24)17-21-7-9-23(28-2)10-8-21/h3-10,16,19H,11-15,17H2,1H3
InChIKeyLTFOVWAOVKVBGO-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.78
Rot. Bonds5

About 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile

1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (PubChem CID 20664630) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
PubChem CID20664630
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C#N)(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H25N5O/c1-20-5-3-4-6-22(20)15-26(18-27)11-13-30(14-12-26)25(32)24-16-29-19-31(24)17-21-7-9-23(28-2)10-8-21/h3-10,16,19H,11-15,17H2,1H3
InChIKeyLTFOVWAOVKVBGO-UHFFFAOYSA-N
XLogP4.78
TPSA66.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile 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

[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
1-[3-[(4-cyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 21193204
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 21193423
[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
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 57225227
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 59929896
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (CID 20664630) is 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is [C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C#N)(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is LTFOVWAOVKVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-20-5-3-4-6-22(20)15-26(18-27)11-13-30(14-12-26)25(32)24-16-29-19-31(24)17-21-7-9-23(28-2)10-8-21/h3-10,16,19H,11-15,17H2,1H3.
What are the key properties of 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 20664630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).