methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate

C31H36N6O4 — CID 139647322

About methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate

methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate (PubChem CID 139647322) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate
• PubChem CID: 139647322
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1CCC2(COCC(=O)OC)CC1
• InChI: InChI=1S/C31H36N6O4/c1-3-4-9-27-26(30(39)37-31(20-41-19-28(38)40-2)16-14-23(15-17-31)36(27)37)18-21-10-12-22(13-11-21)24-7-5-6-8-25(24)29-32-34-35-33-29/h5-8,10-13,23H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35)
• InChIKey: AZENTVWTIFAYCO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate?

The IUPAC name of methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate (CID 139647322) is methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate.

What is the SMILES notation for methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate?

The canonical SMILES for methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1CCC2(COCC(=O)OC)CC1.

What is the InChIKey of methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate?

The InChIKey is AZENTVWTIFAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-3-4-9-27-26(30(39)37-31(20-41-19-28(38)40-2)16-14-23(15-17-31)36(27)37)18-21-10-12-22(13-11-21)24-7-5-6-8-25(24)29-32-34-35-33-29/h5-8,10-13,23H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35).

What are the key properties of methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate?

methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate has a molecular weight of 556.67 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-butyl-3-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxy]acetate is sourced from PubChem (CID 139647322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).