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

C30H23Cl2N5O2 — CID 69123108

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

4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123108) has the molecular formula C30H23Cl2N5O2 and a molecular weight of 556.45 g/mol. Its IUPAC name is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• PubChem CID: 69123108
• Molecular Formula: C30H23Cl2N5O2
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.12
• IUPAC Name: 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](n3cc(-c4ccccc4)nn3)C[C@@]12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C30H23Cl2N5O2/c1-39-28-27(22-11-23(31)13-24(32)12-22)29(38)36-17-25(37-18-26(34-35-37)21-5-3-2-4-6-21)15-30(28,36)14-19-7-9-20(16-33)10-8-19/h2-13,18,25H,14-15,17H2,1H3/t25-,30-/m0/s1
• InChIKey: RLHHCLMSFUMEMJ-QCDSWUKFSA-N
• XLogP: 5.95
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123108) is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](n3cc(-c4ccccc4)nn3)C[C@@]12Cc1ccc(C#N)cc1.

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

The InChIKey is RLHHCLMSFUMEMJ-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H23Cl2N5O2/c1-39-28-27(22-11-23(31)13-24(32)12-22)29(38)36-17-25(37-18-26(34-35-37)21-5-3-2-4-6-21)15-30(28,36)14-19-7-9-20(16-33)10-8-19/h2-13,18,25H,14-15,17H2,1H3/t25-,30-/m0/s1.

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

4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 556.45 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-phenyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).