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

C29H22Cl2N6O2 — CID 69123091

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123091) has the molecular formula C29H22Cl2N6O2 and a molecular weight of 557.44 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123091
• Molecular Formula: C29H22Cl2N6O2
• Molecular Weight: 557.44 g/mol
• Exact Mass: 556.12
• IUPAC Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(-c4ccccn4)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H22Cl2N6O2/c1-39-27-26(20-10-21(30)12-22(31)11-20)28(38)36-16-23(37-17-25(34-35-37)24-4-2-3-9-33-24)14-29(27,36)13-18-5-7-19(15-32)8-6-18/h2-12,17,23H,13-14,16H2,1H3
• InChIKey: ZTJWZHYKAUFLCN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?

The IUPAC name of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123091) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(-c4ccccn4)nn3)CC12Cc1ccc(C#N)cc1.

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

The InChIKey is ZTJWZHYKAUFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N6O2/c1-39-27-26(20-10-21(30)12-22(31)11-20)28(38)36-16-23(37-17-25(34-35-37)24-4-2-3-9-33-24)14-29(27,36)13-18-5-7-19(15-32)8-6-18/h2-12,17,23H,13-14,16H2,1H3.

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 557.44 g/mol, XLogP of 5.34, 6 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)-7-methoxy-5-oxo-2-(4-pyridin-2-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).