methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate

C28H32N4O2 — CID 70203845

IUPACmethyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)CCN(C(C)c2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-21-5-4-6-25(15-21)16-28(27(33)34-3)11-13-31(14-12-28)22(2)26-18-30-20-32(26)19-24-9-7-23(17-29)8-10-24/h4-10,15,18,20,22H,11-14,16,19H2,1-3H3
InChIKeyVQNQQGBIJQQDPD-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.67
Rot. Bonds7

About methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate

methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 70203845) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID70203845
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Namemethyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)CCN(C(C)c2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-21-5-4-6-25(15-21)16-28(27(33)34-3)11-13-31(14-12-28)22(2)26-18-30-20-32(26)19-24-9-7-23(17-29)8-10-24/h4-10,15,18,20,22H,11-14,16,19H2,1-3H3
InChIKeyVQNQQGBIJQQDPD-UHFFFAOYSA-N
XLogP4.67
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 70204924
4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 21193284
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 70204058
[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
CID 70239656
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 70204407
tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate
CID 67759962
methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 67585619
4-[[5-[2-[4-(methoxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 54113299
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate (CID 70203845) is methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate is COC(=O)C1(Cc2cccc(C)c2)CCN(C(C)c2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is VQNQQGBIJQQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-21-5-4-6-25(15-21)16-28(27(33)34-3)11-13-31(14-12-28)22(2)26-18-30-20-32(26)19-24-9-7-23(17-29)8-10-24/h4-10,15,18,20,22H,11-14,16,19H2,1-3H3.
What are the key properties of methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 70203845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).