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

C32H27N5O3 — CID 70225423

IUPAC4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCOc1ccccc1CN1C(=O)C(Cc2ccncc2)(Cc2ccncc2)NC1=CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H27N5O3/c1-40-29-5-3-2-4-27(29)22-37-30(18-28(38)26-8-6-25(21-33)7-9-26)36-32(31(37)39,19-23-10-14-34-15-11-23)20-24-12-16-35-17-13-24/h2-18,36H,19-20,22H2,1H3
InChIKeyTYNUOSDXMDWBBI-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.24
Rot. Bonds9

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

4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70225423) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70225423
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC Name4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCOc1ccccc1CN1C(=O)C(Cc2ccncc2)(Cc2ccncc2)NC1=CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H27N5O3/c1-40-29-5-3-2-4-27(29)22-37-30(18-28(38)26-8-6-25(21-33)7-9-26)36-32(31(37)39,19-23-10-14-34-15-11-23)20-24-12-16-35-17-13-24/h2-18,36H,19-20,22H2,1H3
InChIKeyTYNUOSDXMDWBBI-UHFFFAOYSA-N
XLogP4.24
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70225423) is 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is COc1ccccc1CN1C(=O)C(Cc2ccncc2)(Cc2ccncc2)NC1=CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is TYNUOSDXMDWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-40-29-5-3-2-4-27(29)22-37-30(18-28(38)26-8-6-25(21-33)7-9-26)36-32(31(37)39,19-23-10-14-34-15-11-23)20-24-12-16-35-17-13-24/h2-18,36H,19-20,22H2,1H3.
What are the key properties of 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 529.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70225423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).