ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate

C34H36N4O3 — CID 23139262

About ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate

ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate (PubChem CID 23139262) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
• PubChem CID: 23139262
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
• SMILES: CCOC(=O)CCCCn1nncc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C34H36N4O3/c1-2-41-33(40)20-12-13-22-38-31(25-35-36-38)24-27-26-37(23-21-32(27)39)34(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-11,14-19,24-25H,2,12-13,20-23,26H2,1H3/b27-24+
• InChIKey: IQUSLTRSRWMITR-SOYKGTTHSA-N
• XLogP: 5.66
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate (CID 23139262) is ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate.

What is the SMILES notation for ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?

The canonical SMILES for ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate is CCOC(=O)CCCCn1nncc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O.

What is the InChIKey of ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?

The InChIKey is IQUSLTRSRWMITR-SOYKGTTHSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-2-41-33(40)20-12-13-22-38-31(25-35-36-38)24-27-26-37(23-21-32(27)39)34(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-11,14-19,24-25H,2,12-13,20-23,26H2,1H3/b27-24+.

What are the key properties of ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?

ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate has a molecular weight of 548.69 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate is sourced from PubChem (CID 23139262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).