4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride

C27H28ClN5O2 — CID 70204924

About 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride

4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 70204924) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 70204924
• Molecular Formula: C27H28ClN5O2
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.19
• IUPAC Name: 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: CC(c1cncn1Cc1ccc(C#N)cc1)N1CCC(Cc2cccc(C#N)c2)(C(=O)O)CC1.Cl
• InChI: InChI=1S/C27H27N5O2.ClH/c1-20(25-17-30-19-32(25)18-22-7-5-21(15-28)6-8-22)31-11-9-27(10-12-31,26(33)34)14-23-3-2-4-24(13-23)16-29;/h2-8,13,17,19-20H,9-12,14,18H2,1H3,(H,33,34);1H
• InChIKey: BZBXUUATCBTNHY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride (CID 70204924) is 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride is CC(c1cncn1Cc1ccc(C#N)cc1)N1CCC(Cc2cccc(C#N)c2)(C(=O)O)CC1.Cl.

What is the InChIKey of 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is BZBXUUATCBTNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.ClH/c1-20(25-17-30-19-32(25)18-22-7-5-21(15-28)6-8-22)31-11-9-27(10-12-31,26(33)34)14-23-3-2-4-24(13-23)16-29;/h2-8,13,17,19-20H,9-12,14,18H2,1H3,(H,33,34);1H.

What are the key properties of 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride?

4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 490.01 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 70204924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).