2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile

C26H24N2O3 — CID 56683427

IUPAC2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile
SMILESCOc1ccc(C2CC(=O)C(c3ccccc3)C(c3ccc(OC)cc3)N2C#N)cc1
InChIInChI=1S/C26H24N2O3/c1-30-21-12-8-18(9-13-21)23-16-24(29)25(19-6-4-3-5-7-19)26(28(23)17-27)20-10-14-22(31-2)15-11-20/h3-15,23,25-26H,16H2,1-2H3
InChIKeyNIWJUDBSUARHMP-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.03
Rot. Bonds5

About 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile

2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile (PubChem CID 56683427) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile
PubChem CID56683427
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile
SMILESCOc1ccc(C2CC(=O)C(c3ccccc3)C(c3ccc(OC)cc3)N2C#N)cc1
InChIInChI=1S/C26H24N2O3/c1-30-21-12-8-18(9-13-21)23-16-24(29)25(19-6-4-3-5-7-19)26(28(23)17-27)20-10-14-22(31-2)15-11-20/h3-15,23,25-26H,16H2,1-2H3
InChIKeyNIWJUDBSUARHMP-UHFFFAOYSA-N
XLogP5.03
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile (CID 56683427) is 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile is COc1ccc(C2CC(=O)C(c3ccccc3)C(c3ccc(OC)cc3)N2C#N)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile?
The InChIKey is NIWJUDBSUARHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-30-21-12-8-18(9-13-21)23-16-24(29)25(19-6-4-3-5-7-19)26(28(23)17-27)20-10-14-22(31-2)15-11-20/h3-15,23,25-26H,16H2,1-2H3.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile?
2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile is sourced from PubChem (CID 56683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).