6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile

C22H20N5O2+ — CID 7472148

About 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile

6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile (PubChem CID 7472148) has the molecular formula C22H20N5O2+ and a molecular weight of 386.44 g/mol. Its IUPAC name is 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
• PubChem CID: 7472148
• Molecular Formula: C22H20N5O2+
• Molecular Weight: 386.44 g/mol
• Exact Mass: 386.16
• IUPAC Name: 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
• SMILES: COc1ccc(CC[n+]2c(N)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1
• InChI: InChI=1S/C22H19N5O2/c1-14-4-3-10-27-20(14)25-21-18(22(27)28)12-16(13-23)19(24)26(21)11-9-15-5-7-17(29-2)8-6-15/h3-8,10,12,24H,9,11H2,1-2H3/p+1
• InChIKey: GPZLIPYKFBOGPO-UHFFFAOYSA-O
• XLogP: 2.15
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.44
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?

The IUPAC name of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile (CID 7472148) is 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile.

What is the SMILES notation for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?

The canonical SMILES for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile is COc1ccc(CC[n+]2c(N)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1.

What is the InChIKey of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?

The InChIKey is GPZLIPYKFBOGPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N5O2/c1-14-4-3-10-27-20(14)25-21-18(22(27)28)12-16(13-23)19(24)26(21)11-9-15-5-7-17(29-2)8-6-15/h3-8,10,12,24H,9,11H2,1-2H3/p+1.

What are the key properties of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?

6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile has a molecular weight of 386.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile is sourced from PubChem (CID 7472148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).