4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C24H18Cl2IN5O2 — CID 69123111

IUPAC4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3nncc3I)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C24H18Cl2IN5O2/c1-34-22-21(16-6-17(25)8-18(26)7-16)23(33)31-13-19(32-20(27)12-29-30-32)10-24(22,31)9-14-2-4-15(11-28)5-3-14/h2-8,12,19H,9-10,13H2,1H3
InChIKeyILDDTLYCGSFBCG-UHFFFAOYSA-N
MW606.25 g/mol
LogP4.89
Rot. Bonds5

About 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123111) has the molecular formula C24H18Cl2IN5O2 and a molecular weight of 606.25 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID69123111
Molecular FormulaC24H18Cl2IN5O2
Molecular Weight606.25 g/mol
Exact Mass604.99
IUPAC Name4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3nncc3I)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C24H18Cl2IN5O2/c1-34-22-21(16-6-17(25)8-18(26)7-16)23(33)31-13-19(32-20(27)12-29-30-32)10-24(22,31)9-14-2-4-15(11-28)5-3-14/h2-8,12,19H,9-10,13H2,1H3
InChIKeyILDDTLYCGSFBCG-UHFFFAOYSA-N
XLogP4.89
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123111) is 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3nncc3I)CC12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is ILDDTLYCGSFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2IN5O2/c1-34-22-21(16-6-17(25)8-18(26)7-16)23(33)31-13-19(32-20(27)12-29-30-32)10-24(22,31)9-14-2-4-15(11-28)5-3-14/h2-8,12,19H,9-10,13H2,1H3.
What are the key properties of 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 606.25 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-dichlorophenyl)-2-(5-iodotriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).