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

C28H24Cl2IN5O3 — CID 69123094

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

4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123094) has the molecular formula C28H24Cl2IN5O3 and a molecular weight of 676.34 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123094
• Molecular Formula: C28H24Cl2IN5O3
• Molecular Weight: 676.34 g/mol
• Exact Mass: 675.03
• IUPAC Name: 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3nnc(C(=O)C(C)C)c3I)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C28H24Cl2IN5O3/c1-15(2)24(37)23-26(31)36(34-33-23)21-12-28(11-16-4-6-17(13-32)7-5-16)25(39-3)22(27(38)35(28)14-21)18-8-19(29)10-20(30)9-18/h4-10,15,21H,11-12,14H2,1-3H3
• InChIKey: AKJHWFFZQZLWSG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.34
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-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-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123094) is 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-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-iodo-4-(2-methylpropanoyl)triazol-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-iodo-4-(2-methylpropanoyl)triazol-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(n3nnc(C(=O)C(C)C)c3I)CC12Cc1ccc(C#N)cc1.

What is the InChIKey of 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?

The InChIKey is AKJHWFFZQZLWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2IN5O3/c1-15(2)24(37)23-26(31)36(34-33-23)21-12-28(11-16-4-6-17(13-32)7-5-16)25(39-3)22(27(38)35(28)14-21)18-8-19(29)10-20(30)9-18/h4-10,15,21H,11-12,14H2,1-3H3.

What are the key properties of 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?

4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 676.34 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(3,5-dichlorophenyl)-2-[5-iodo-4-(2-methylpropanoyl)triazol-1-yl]-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).