methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate

C28H31N5O3 — CID 70274061

About methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate

methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate (PubChem CID 70274061) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
• PubChem CID: 70274061
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1C[C@@H](C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)CN(Cc2ccccc2)C1
• InChI: InChI=1S/C28H31N5O3/c1-36-28(35)25-13-24(18-32(19-25)16-22-5-3-2-4-6-22)27(34)31-12-11-26-15-30-20-33(26)17-23-9-7-21(14-29)8-10-23/h2-10,15,20,24-25H,11-13,16-19H2,1H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: YGQQVAAHYBOZKW-RPBOFIJWSA-N
• XLogP: 2.77
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate?

The IUPAC name of methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate (CID 70274061) is methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate?

The canonical SMILES for methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate is COC(=O)[C@H]1C[C@@H](C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)CN(Cc2ccccc2)C1.

What is the InChIKey of methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate?

The InChIKey is YGQQVAAHYBOZKW-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-36-28(35)25-13-24(18-32(19-25)16-22-5-3-2-4-6-22)27(34)31-12-11-26-15-30-20-33(26)17-23-9-7-21(14-29)8-10-23/h2-10,15,20,24-25H,11-13,16-19H2,1H3,(H,31,34)/t24-,25+/m1/s1.

What are the key properties of methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate?

methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 70274061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).