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

C29H22Cl2N6O2 — CID 69123119

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123119) 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-3-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-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123119
• 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-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(-c4cccnc4)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H22Cl2N6O2/c1-39-27-26(21-9-22(30)11-23(31)10-21)28(38)36-16-24(37-17-25(34-35-37)20-3-2-8-33-15-20)13-29(27,36)12-18-4-6-19(14-32)7-5-18/h2-11,15,17,24H,12-13,16H2,1H3
• InChIKey: NYTKFMBDYFGIOB-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-3-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-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123119) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-3-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-3-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-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(-c4cccnc4)nn3)CC12Cc1ccc(C#N)cc1.

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

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

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-pyridin-3-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-3-yltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).