4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C31H25N5O2 — CID 18782813

IUPAC4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C31H25N5O2/c32-21-25-6-8-27(9-7-25)28(37)18-29-35-31(19-23-10-14-33-15-11-23,20-24-12-16-34-17-13-24)30(38)36(29)22-26-4-2-1-3-5-26/h1-18,35H,19-20,22H2/b29-18+
InChIKeyUXTHIBYKZXDSQI-RDRPBHBLSA-N
MW499.57 g/mol
LogP4.23
Rot. Bonds8

About 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 18782813) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID18782813
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Name4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C31H25N5O2/c32-21-25-6-8-27(9-7-25)28(37)18-29-35-31(19-23-10-14-33-15-11-23,20-24-12-16-34-17-13-24)30(38)36(29)22-26-4-2-1-3-5-26/h1-18,35H,19-20,22H2/b29-18+
InChIKeyUXTHIBYKZXDSQI-RDRPBHBLSA-N
XLogP4.23
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 18782813) is 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is UXTHIBYKZXDSQI-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H25N5O2/c32-21-25-6-8-27(9-7-25)28(37)18-29-35-31(19-23-10-14-33-15-11-23,20-24-12-16-34-17-13-24)30(38)36(29)22-26-4-2-1-3-5-26/h1-18,35H,19-20,22H2/b29-18+.
What are the key properties of 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-benzyl-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 18782813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).