methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate

C30H28N4O3 — CID 68765890

IUPACmethyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1
InChIInChI=1S/C30H28N4O3/c1-37-29(36)22-34-21-27(31-32-34)19-23-20-33(18-17-28(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,21H,17-18,20,22H2,1H3/b23-19-
InChIKeyYQVXUIUZKSJNCI-NMWGTECJSA-N
MW492.58 g/mol
LogP4.10
Rot. Bonds7

About methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate

methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate (PubChem CID 68765890) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
PubChem CID68765890
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Namemethyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1
InChIInChI=1S/C30H28N4O3/c1-37-29(36)22-34-21-27(31-32-34)19-23-20-33(18-17-28(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,21H,17-18,20,22H2,1H3/b23-19-
InChIKeyYQVXUIUZKSJNCI-NMWGTECJSA-N
XLogP4.10
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 68767244
methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 86609443
ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
CID 23139032
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
CID 23138985
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68764549
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
CID 23139222
ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
CID 23138856
ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 23139262
3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
CID 68766150
ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate
CID 68764548
(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 23138973

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate (CID 68765890) is methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nn1.
What is the InChIKey of methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The InChIKey is YQVXUIUZKSJNCI-NMWGTECJSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-37-29(36)22-34-21-27(31-32-34)19-23-20-33(18-17-28(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,21H,17-18,20,22H2,1H3/b23-19-.
What are the key properties of methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 68765890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).