methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate

C32H28ClN7O3 — CID 123321026

About methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate

methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate (PubChem CID 123321026) has the molecular formula C32H28ClN7O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate
• PubChem CID: 123321026
• Molecular Formula: C32H28ClN7O3
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.19
• IUPAC Name: methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
• InChI: InChI=1S/C32H28ClN7O3/c1-43-32(42)23-11-9-22(10-12-23)27-19-34-31(36-27)30-26(21-6-3-2-4-7-21)8-5-17-39(30)29(41)16-13-24-18-25(33)14-15-28(24)40-20-35-37-38-40/h2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,34,36)
• InChIKey: SQNSDYFMMUHLMG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate?

The IUPAC name of methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate (CID 123321026) is methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate?

The canonical SMILES for methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate is COC(=O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.

What is the InChIKey of methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate?

The InChIKey is SQNSDYFMMUHLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN7O3/c1-43-32(42)23-11-9-22(10-12-23)27-19-34-31(36-27)30-26(21-6-3-2-4-7-21)8-5-17-39(30)29(41)16-13-24-18-25(33)14-15-28(24)40-20-35-37-38-40/h2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,34,36).

What are the key properties of methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate?

methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate has a molecular weight of 594.08 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate is sourced from PubChem (CID 123321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).