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

C29H27Cl2N5O2 — CID 69123116

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

4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123116) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123116
• Molecular Formula: C29H27Cl2N5O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.15
• IUPAC Name: 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(C4CCCC4)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H27Cl2N5O2/c1-38-27-26(21-10-22(30)12-23(31)11-21)28(37)35-16-24(36-17-25(33-34-36)20-4-2-3-5-20)14-29(27,35)13-18-6-8-19(15-32)9-7-18/h6-12,17,20,24H,2-5,13-14,16H2,1H3
• InChIKey: MKXNUXOYNZYVCF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123116) is 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(C4CCCC4)nn3)CC12Cc1ccc(C#N)cc1.

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

The InChIKey is MKXNUXOYNZYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-38-27-26(21-10-22(30)12-23(31)11-21)28(37)35-16-24(36-17-25(33-34-36)20-4-2-3-5-20)14-29(27,35)13-18-6-8-19(15-32)9-7-18/h6-12,17,20,24H,2-5,13-14,16H2,1H3.

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

4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 548.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-cyclopentyltriazol-1-yl)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).