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

C29H27Cl2N5O3 — CID 69236361

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69236361) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)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-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69236361
• Molecular Formula: C29H27Cl2N5O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)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)CC(C)C)nn3)CC12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H27Cl2N5O3/c1-17(2)8-25(37)24-16-36(34-33-24)23-13-29(12-18-4-6-19(14-32)7-5-18)27(39-3)26(28(38)35(29)15-23)20-9-21(30)11-22(31)10-20/h4-7,9-11,16-17,23H,8,12-13,15H2,1-3H3
• InChIKey: RWWSAEQOJWHKCB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	5.51
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-(3-methylbutanoyl)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-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69236361) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)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-(3-methylbutanoyl)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-(3-methylbutanoyl)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)CC(C)C)nn3)CC12Cc1ccc(C#N)cc1.

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

The InChIKey is RWWSAEQOJWHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-17(2)8-25(37)24-16-36(34-33-24)23-13-29(12-18-4-6-19(14-32)7-5-18)27(39-3)26(28(38)35(29)15-23)20-9-21(30)11-22(31)10-20/h4-7,9-11,16-17,23H,8,12-13,15H2,1-3H3.

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

4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 564.47 g/mol, XLogP of 5.51, 8 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-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69236361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).