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

C34H36N4O3 — CID 68767244

IUPACethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1
InChIInChI=1S/C34H36N4O3/c1-2-41-33(40)20-12-13-22-38-26-31(35-36-38)24-27-25-37(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/h3-11,14-19,24,26H,2,12-13,20-23,25H2,1H3
InChIKeyPRPHNDDFABFIJK-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.66
Rot. Bonds11

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

ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate (PubChem CID 68767244) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
PubChem CID68767244
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Nameethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1
InChIInChI=1S/C34H36N4O3/c1-2-41-33(40)20-12-13-22-38-26-31(35-36-38)24-27-25-37(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/h3-11,14-19,24,26H,2,12-13,20-23,25H2,1H3
InChIKeyPRPHNDDFABFIJK-UHFFFAOYSA-N
XLogP5.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate (CID 68767244) is ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1.
What is the InChIKey of ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?
The InChIKey is PRPHNDDFABFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-2-41-33(40)20-12-13-22-38-26-31(35-36-38)24-27-25-37(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/h3-11,14-19,24,26H,2,12-13,20-23,25H2,1H3.
What are the key properties of ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate?
ethyl 5-[4-[(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-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate is sourced from PubChem (CID 68767244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).