4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile

C28H29N4OP — CID 130439053

IUPAC4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile
SMILESC=C1CCN(C(c2ccc(C#N)cc2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1
InChIInChI=1S/C28H29N4OP/c1-23-16-18-30(19-17-23)28(25-14-12-24(22-29)13-15-25)34(33)31(26-8-4-2-5-9-26)20-21-32(34)27-10-6-3-7-11-27/h2-15,28H,1,16-21H2
InChIKeyZTFRAGXCPFBLSH-UHFFFAOYSA-N
MW468.54 g/mol
LogP6.43
Rot. Bonds5

About 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile

4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile (PubChem CID 130439053) has the molecular formula C28H29N4OP and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile
PubChem CID130439053
Molecular FormulaC28H29N4OP
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile
SMILESC=C1CCN(C(c2ccc(C#N)cc2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1
InChIInChI=1S/C28H29N4OP/c1-23-16-18-30(19-17-23)28(25-14-12-24(22-29)13-15-25)34(33)31(26-8-4-2-5-9-26)20-21-32(34)27-10-6-3-7-11-27/h2-15,28H,1,16-21H2
InChIKeyZTFRAGXCPFBLSH-UHFFFAOYSA-N
XLogP6.43
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile (CID 130439053) is 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile is C=C1CCN(C(c2ccc(C#N)cc2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1.
What is the InChIKey of 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile?
The InChIKey is ZTFRAGXCPFBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N4OP/c1-23-16-18-30(19-17-23)28(25-14-12-24(22-29)13-15-25)34(33)31(26-8-4-2-5-9-26)20-21-32(34)27-10-6-3-7-11-27/h2-15,28H,1,16-21H2.
What are the key properties of 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile?
4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile has a molecular weight of 468.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylidenepiperidin-1-yl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 130439053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).