11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C16H22N6O4 — CID 155342960

About 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155342960) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 155342960
• Molecular Formula: C16H22N6O4
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.17
• IUPAC Name: 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• SMILES: CN(C)/C=N/C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)O)C3
• InChI: InChI=1S/C16H22N6O4/c1-19(2)9-17-14(23)10-6-20(3)15(24)13-11-8-21(16(25)26)5-4-12(11)18-22(13)7-10/h9-10H,4-8H2,1-3H3,(H,25,26)/b17-9+
• InChIKey: VNGNAPZBJDFWLV-RQZCQDPDSA-N
• XLogP: -0.26
• TPSA: 111.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The IUPAC name of 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155342960) is 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

What is the SMILES notation for 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The canonical SMILES for 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CN(C)/C=N/C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)O)C3.

What is the InChIKey of 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The InChIKey is VNGNAPZBJDFWLV-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-19(2)9-17-14(23)10-6-20(3)15(24)13-11-8-21(16(25)26)5-4-12(11)18-22(13)7-10/h9-10H,4-8H2,1-3H3,(H,25,26)/b17-9+.

What are the key properties of 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).