N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide

C24H32N4O2+2 — CID 9424587

About N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide

N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide (PubChem CID 9424587) has the molecular formula C24H32N4O2+2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide
• PubChem CID: 9424587
• Molecular Formula: C24H32N4O2+2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide
• SMILES: C[NH+]1CCC([NH+]2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)CC1
• InChI: InChI=1S/C24H30N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h2-8,17,19-20H,9-16H2,1H3,(H,25,30)/p+2/t17-,19+/m0/s1
• InChIKey: ZSIPQSDVAWLKKL-PKOBYXMFSA-P
• XLogP: -0.22
• TPSA: 59.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide?

The IUPAC name of N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide (CID 9424587) is N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide.

What is the SMILES notation for N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide?

The canonical SMILES for N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide is C[NH+]1CCC([NH+]2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)CC1.

What is the InChIKey of N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide?

The InChIKey is ZSIPQSDVAWLKKL-PKOBYXMFSA-P. The full InChI is InChI=1S/C24H30N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h2-8,17,19-20H,9-16H2,1H3,(H,25,30)/p+2/t17-,19+/m0/s1.

What are the key properties of N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide?

N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide has a molecular weight of 408.55 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide is sourced from PubChem (CID 9424587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).