4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile

C23H23IN4O — CID 163472772

IUPAC4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2=CN=IN2CCC2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23IN4O/c25-15-19-8-6-18(7-9-19)14-22-16-26-24-28(22)13-11-21-10-12-27(23(21)29)17-20-4-2-1-3-5-20/h1-9,16,21H,10-14,17H2
InChIKeyBXXRWGYCBUXGEK-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.77
Rot. Bonds7

About 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile

4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile (PubChem CID 163472772) has the molecular formula C23H23IN4O and a molecular weight of 498.37 g/mol. Its IUPAC name is 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile
PubChem CID163472772
Molecular FormulaC23H23IN4O
Molecular Weight498.37 g/mol
Exact Mass498.09
IUPAC Name4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2=CN=IN2CCC2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23IN4O/c25-15-19-8-6-18(7-9-19)14-22-16-26-24-28(22)13-11-21-10-12-27(23(21)29)17-20-4-2-1-3-5-20/h1-9,16,21H,10-14,17H2
InChIKeyBXXRWGYCBUXGEK-UHFFFAOYSA-N
XLogP4.77
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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(3R)-3-amino-1-benzylpyrrolidin-2-one
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(2R)-N-[(3R)-1-[(4-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile (CID 163472772) is 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile is N#Cc1ccc(CC2=CN=IN2CCC2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile?
The InChIKey is BXXRWGYCBUXGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O/c25-15-19-8-6-18(7-9-19)14-22-16-26-24-28(22)13-11-21-10-12-27(23(21)29)17-20-4-2-1-3-5-20/h1-9,16,21H,10-14,17H2.
What are the key properties of 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile?
4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile has a molecular weight of 498.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile is sourced from PubChem (CID 163472772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).