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

C28H25Cl2N5O3 — CID 69123132

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123132) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)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-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123132
• Molecular Formula: C28H25Cl2N5O3
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)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(C(=O)C(C)C)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C28H25Cl2N5O3/c1-16(2)25(36)23-15-35(33-32-23)22-12-28(11-17-4-6-18(13-31)7-5-17)26(38-3)24(27(37)34(28)14-22)19-8-20(29)10-21(30)9-19/h4-10,15-16,22H,11-12,14H2,1-3H3
• InChIKey: VEJYRVHEXCMQTF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	5.12
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-2-[4-(2-methylpropanoyl)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-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123132) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)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-methylpropanoyl)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-methylpropanoyl)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(C(=O)C(C)C)nn3)CC12Cc1ccc(C#N)cc1.

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

The InChIKey is VEJYRVHEXCMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3/c1-16(2)25(36)23-15-35(33-32-23)22-12-28(11-17-4-6-18(13-31)7-5-17)26(38-3)24(27(37)34(28)14-22)19-8-20(29)10-21(30)9-19/h4-10,15-16,22H,11-12,14H2,1-3H3.

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 550.45 g/mol, XLogP of 5.12, 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)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).