(1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H31N4O2+ — CID 11886432

About (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11886432) has the molecular formula C24H31N4O2+ and a molecular weight of 407.54 g/mol. Its IUPAC name is (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11886432
• Molecular Formula: C24H31N4O2+
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.24
• IUPAC Name: (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: C[NH+]1CCC(Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)CC1
• InChI: InChI=1S/C24H30N4O2/c1-26-11-9-20(10-12-26)25-21-7-8-22-19-13-17(15-28(22)24(21)30)14-27(16-19)23(29)18-5-3-2-4-6-18/h2-8,17,19-20,25H,9-16H2,1H3/p+1/t17-,19+/m0/s1
• InChIKey: MHWFGQWBRFGSMN-PKOBYXMFSA-O
• XLogP: 1.20
• TPSA: 58.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11886432) is (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[NH+]1CCC(Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)CC1.

What is the InChIKey of (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

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

What are the key properties of (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 407.54 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-benzoyl-5-[(1-methylpiperidin-1-ium-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11886432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).