[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone

C30H28N4O2 — CID 20664666

IUPAC[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-31-27-14-12-23(13-15-27)21-34-22-32-20-28(34)29(35)33-18-16-26(17-19-33)30(36,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,22,26,36H,16-19,21H2
InChIKeyZMCGFOVPTSJNGZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.27
Rot. Bonds6

About [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone

[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone (PubChem CID 20664666) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
PubChem CID20664666
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-31-27-14-12-23(13-15-27)21-34-22-32-20-28(34)29(35)33-18-16-26(17-19-33)30(36,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,22,26,36H,16-19,21H2
InChIKeyZMCGFOVPTSJNGZ-UHFFFAOYSA-N
XLogP5.27
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone with MolForge

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Related Compounds

[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 20664630
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 2608181
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
CID 98138424
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
CID 98138425
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 70784479
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95894763
1-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
CID 14698741

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The IUPAC name of [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone (CID 20664666) is [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone.
What is the SMILES notation for [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The canonical SMILES for [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone is [C-]#[N+]c1ccc(Cn2cncc2C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
The InChIKey is ZMCGFOVPTSJNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-31-27-14-12-23(13-15-27)21-34-22-32-20-28(34)29(35)33-18-16-26(17-19-33)30(36,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,22,26,36H,16-19,21H2.
What are the key properties of [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone?
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone has a molecular weight of 476.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone is sourced from PubChem (CID 20664666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).