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

C26H21Cl2N5O4 — CID 69123153

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

methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate (PubChem CID 69123153) has the molecular formula C26H21Cl2N5O4 and a molecular weight of 538.39 g/mol. Its IUPAC name is methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate
• PubChem CID: 69123153
• Molecular Formula: C26H21Cl2N5O4
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.10
• IUPAC Name: methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)[C@]3(Cc3ccc(C#N)cc3)C2)nn1
• InChI: InChI=1S/C26H21Cl2N5O4/c1-36-23-22(17-7-18(27)9-19(28)8-17)24(34)32-13-20(33-14-21(30-31-33)25(35)37-2)11-26(23,32)10-15-3-5-16(12-29)6-4-15/h3-9,14,20H,10-11,13H2,1-2H3/t20-,26-/m0/s1
• InChIKey: AKFQCRXLSOFXIJ-FNZWTVRRSA-N
• XLogP: 4.07
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate (CID 69123153) is methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate.

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

The canonical SMILES for methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)[C@]3(Cc3ccc(C#N)cc3)C2)nn1.

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

The InChIKey is AKFQCRXLSOFXIJ-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H21Cl2N5O4/c1-36-23-22(17-7-18(27)9-19(28)8-17)24(34)32-13-20(33-14-21(30-31-33)25(35)37-2)11-26(23,32)10-15-3-5-16(12-29)6-4-15/h3-9,14,20H,10-11,13H2,1-2H3/t20-,26-/m0/s1.

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

methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate has a molecular weight of 538.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 69123153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).