N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide

C28H32N3O2+ — CID 7682270

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

N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide (PubChem CID 7682270) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-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)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
• PubChem CID: 7682270
• Molecular Formula: C28H32N3O2+
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.25
• IUPAC Name: N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-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+](CCCc3ccccc3)C2)cc1
• InChI: InChI=1S/C28H31N3O2/c1-20(32)29-25-11-9-23(10-12-25)26-13-14-27(33)31-18-22-16-24(28(26)31)19-30(17-22)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-14,22,24H,5,8,15-19H2,1H3,(H,29,32)/p+1/t22-,24+/m0/s1
• InChIKey: FXUYCCHNWOGGKZ-LADGPHEKSA-O
• XLogP: 3.11
• TPSA: 55.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-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)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide (CID 7682270) is N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-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)-6-oxo-11-(3-phenylpropyl)-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)-6-oxo-11-(3-phenylpropyl)-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+](CCCc3ccccc3)C2)cc1.

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

The InChIKey is FXUYCCHNWOGGKZ-LADGPHEKSA-O. The full InChI is InChI=1S/C28H31N3O2/c1-20(32)29-25-11-9-23(10-12-25)26-13-14-27(33)31-18-22-16-24(28(26)31)19-30(17-22)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-14,22,24H,5,8,15-19H2,1H3,(H,29,32)/p+1/t22-,24+/m0/s1.

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

N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide has a molecular weight of 442.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide is sourced from PubChem (CID 7682270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).