(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one

C34H28N2O — CID 68764832

IUPAC(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1cnc2ccccc2c1
InChIInChI=1S/C34H28N2O/c37-33-20-21-36(25-28(33)23-26-22-27-12-10-11-19-32(27)35-24-26)34(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,22-24H,20-21,25H2/b28-23+
InChIKeyOZSICNAWZMXCHQ-WEMUOSSPSA-N
MW480.61 g/mol
LogP6.89
Rot. Bonds5

About (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one

(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one (PubChem CID 68764832) has the molecular formula C34H28N2O and a molecular weight of 480.61 g/mol. Its IUPAC name is (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
PubChem CID68764832
Molecular FormulaC34H28N2O
Molecular Weight480.61 g/mol
Exact Mass480.22
IUPAC Name(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1cnc2ccccc2c1
InChIInChI=1S/C34H28N2O/c37-33-20-21-36(25-28(33)23-26-22-27-12-10-11-19-32(27)35-24-26)34(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,22-24H,20-21,25H2/b28-23+
InChIKeyOZSICNAWZMXCHQ-WEMUOSSPSA-N
XLogP6.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one?
The IUPAC name of (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one (CID 68764832) is (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one.
What is the SMILES notation for (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one?
The canonical SMILES for (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one is O=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1cnc2ccccc2c1.
What is the InChIKey of (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one?
The InChIKey is OZSICNAWZMXCHQ-WEMUOSSPSA-N. The full InChI is InChI=1S/C34H28N2O/c37-33-20-21-36(25-28(33)23-26-22-27-12-10-11-19-32(27)35-24-26)34(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,22-24H,20-21,25H2/b28-23+.
What are the key properties of (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one?
(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one has a molecular weight of 480.61 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one is sourced from PubChem (CID 68764832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).