methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate

C27H28N4O3 — CID 67585619

IUPACmethyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)CCN(C(=O)c2cnc[nH]2)CC1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H28N4O3/c1-19-4-3-5-22(12-19)14-27(26(33)34-2)10-11-31(25(32)24-16-29-18-30-24)17-23(27)13-20-6-8-21(15-28)9-7-20/h3-9,12,16,18,23H,10-11,13-14,17H2,1-2H3,(H,29,30)
InChIKeySSJVOOXAZFTKRK-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.70
Rot. Bonds6

About methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate

methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 67585619) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID67585619
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)CCN(C(=O)c2cnc[nH]2)CC1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H28N4O3/c1-19-4-3-5-22(12-19)14-27(26(33)34-2)10-11-31(25(32)24-16-29-18-30-24)17-23(27)13-20-6-8-21(15-28)9-7-20/h3-9,12,16,18,23H,10-11,13-14,17H2,1-2H3,(H,29,30)
InChIKeySSJVOOXAZFTKRK-UHFFFAOYSA-N
XLogP3.70
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 67585877
methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate
CID 67585988
3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide
CID 67586808
4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 21193284
methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 70203845
3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile
CID 67585582
[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
CID 70239656
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide
CID 167864299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate (CID 67585619) is methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate is COC(=O)C1(Cc2cccc(C)c2)CCN(C(=O)c2cnc[nH]2)CC1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is SSJVOOXAZFTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19-4-3-5-22(12-19)14-27(26(33)34-2)10-11-31(25(32)24-16-29-18-30-24)17-23(27)13-20-6-8-21(15-28)9-7-20/h3-9,12,16,18,23H,10-11,13-14,17H2,1-2H3,(H,29,30).
What are the key properties of methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate?
methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 67585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).