4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile

C30H23N5O2 — CID 70289803

IUPAC4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=C2NC(C(c3ccncc3)c3ccncc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H23N5O2/c31-19-21-6-8-23(9-7-21)26(36)18-27-34-29(30(37)35(27)20-22-4-2-1-3-5-22)28(24-10-14-32-15-11-24)25-12-16-33-17-13-25/h1-18,28-29,34H,20H2
InChIKeyAOJWQPXMDFQQNQ-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.21
Rot. Bonds7

About 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70289803) has the molecular formula C30H23N5O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70289803
Molecular FormulaC30H23N5O2
Molecular Weight485.55 g/mol
Exact Mass485.19
IUPAC Name4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=C2NC(C(c3ccncc3)c3ccncc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H23N5O2/c31-19-21-6-8-23(9-7-21)26(36)18-27-34-29(30(37)35(27)20-22-4-2-1-3-5-22)28(24-10-14-32-15-11-24)25-12-16-33-17-13-25/h1-18,28-29,34H,20H2
InChIKeyAOJWQPXMDFQQNQ-UHFFFAOYSA-N
XLogP4.21
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.21
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-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile (CID 70289803) is 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)C=C2NC(C(c3ccncc3)c3ccncc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is AOJWQPXMDFQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2/c31-19-21-6-8-23(9-7-21)26(36)18-27-34-29(30(37)35(27)20-22-4-2-1-3-5-22)28(24-10-14-32-15-11-24)25-12-16-33-17-13-25/h1-18,28-29,34H,20H2.
What are the key properties of 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 485.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzyl-4-(dipyridin-4-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70289803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).