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

C28H27Cl2N5O2 — CID 69123122

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123122) has the molecular formula C28H27Cl2N5O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123122
• Molecular Formula: C28H27Cl2N5O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.15
• IUPAC Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CC(n3cc(CC(C)C)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C28H27Cl2N5O2/c1-17(2)8-23-15-35(33-32-23)24-13-28(12-18-4-6-19(14-31)7-5-18)26(37-3)25(27(36)34(28)16-24)20-9-21(29)11-22(30)10-20/h4-7,9-11,15,17,24H,8,12-13,16H2,1-3H3
• InChIKey: LMWDEZWTPKPIDS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123122) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

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

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

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

The InChIKey is LMWDEZWTPKPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2/c1-17(2)8-23-15-35(33-32-23)24-13-28(12-18-4-6-19(14-31)7-5-18)26(37-3)25(27(36)34(28)16-24)20-9-21(29)11-22(30)10-20/h4-7,9-11,15,17,24H,8,12-13,16H2,1-3H3.

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 536.46 g/mol, XLogP of 5.48, 7 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)-7-methoxy-2-[4-(2-methylpropyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).