N-[4-[(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]phenyl]acetamide

C25H34N4O2+2 — CID 7682278

About N-[4-[(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]phenyl]acetamide

N-[4-[(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]phenyl]acetamide (PubChem CID 7682278) has the molecular formula C25H34N4O2+2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[4-[(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]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(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]phenyl]acetamide
• PubChem CID: 7682278
• Molecular Formula: C25H34N4O2+2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: N-[4-[(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]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CC[NH+](C)CC3)C2)cc1
• InChI: InChI=1S/C25H32N4O2/c1-17(30)26-21-5-3-19(4-6-21)23-7-8-24(31)29-15-18-13-20(25(23)29)16-28(14-18)22-9-11-27(2)12-10-22/h3-8,18,20,22H,9-16H2,1-2H3,(H,26,30)/p+2/t18-,20+/m0/s1
• InChIKey: NWHLZTSKNSOBJW-AZUAARDMSA-P
• XLogP: 0.15
• TPSA: 59.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(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]phenyl]acetamide?

The IUPAC name of N-[4-[(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]phenyl]acetamide (CID 7682278) is N-[4-[(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]phenyl]acetamide.

What is the SMILES notation for N-[4-[(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]phenyl]acetamide?

The canonical SMILES for N-[4-[(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]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CC[NH+](C)CC3)C2)cc1.

What is the InChIKey of N-[4-[(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]phenyl]acetamide?

The InChIKey is NWHLZTSKNSOBJW-AZUAARDMSA-P. The full InChI is InChI=1S/C25H32N4O2/c1-17(30)26-21-5-3-19(4-6-21)23-7-8-24(31)29-15-18-13-20(25(23)29)16-28(14-18)22-9-11-27(2)12-10-22/h3-8,18,20,22H,9-16H2,1-2H3,(H,26,30)/p+2/t18-,20+/m0/s1.

What are the key properties of N-[4-[(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]phenyl]acetamide?

N-[4-[(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]phenyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(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]phenyl]acetamide is sourced from PubChem (CID 7682278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).