methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate

C28H27N5O3 — CID 67585988

IUPACmethyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C#N)c2)CCN(C(=O)Cc2cnc[nH]2)CC1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H27N5O3/c1-36-27(35)28(14-22-3-2-4-23(11-22)16-30)9-10-33(26(34)13-25-17-31-19-32-25)18-24(28)12-20-5-7-21(15-29)8-6-20/h2-8,11,17,19,24H,9-10,12-14,18H2,1H3,(H,31,32)
InChIKeyNBVKKNPCGIUIKD-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.19
Rot. Bonds7

About methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate

methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate (PubChem CID 67585988) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate
PubChem CID67585988
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Namemethyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C#N)c2)CCN(C(=O)Cc2cnc[nH]2)CC1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H27N5O3/c1-36-27(35)28(14-22-3-2-4-23(11-22)16-30)9-10-33(26(34)13-25-17-31-19-32-25)18-24(28)12-20-5-7-21(15-29)8-6-20/h2-8,11,17,19,24H,9-10,12-14,18H2,1H3,(H,31,32)
InChIKeyNBVKKNPCGIUIKD-UHFFFAOYSA-N
XLogP3.19
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate (CID 67585988) is methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1(Cc2cccc(C#N)c2)CCN(C(=O)Cc2cnc[nH]2)CC1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is NBVKKNPCGIUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-36-27(35)28(14-22-3-2-4-23(11-22)16-30)9-10-33(26(34)13-25-17-31-19-32-25)18-24(28)12-20-5-7-21(15-29)8-6-20/h2-8,11,17,19,24H,9-10,12-14,18H2,1H3,(H,31,32).
What are the key properties of methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate?
methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanophenyl)methyl]-3-[(4-cyanophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 67585988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).