3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C21H29ClN4O2 — CID 154622940

About 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 154622940) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
• PubChem CID: 154622940
• Molecular Formula: C21H29ClN4O2
• Molecular Weight: 404.94 g/mol
• Exact Mass: 404.20
• IUPAC Name: 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
• SMILES: COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1cnc(C)[nH]1)C2.Cl
• InChI: InChI=1S/C21H28N4O2.ClH/c1-14-23-10-19(24-14)13-25-11-17-7-4-8-18(12-25)21(17,27-2)16-6-3-5-15(9-16)20(22)26;/h3,5-6,9-10,17-18H,4,7-8,11-13H2,1-2H3,(H2,22,26)(H,23,24);1H
• InChIKey: RFFNLJRXNOHIPL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 84.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.94
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?

The IUPAC name of 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 154622940) is 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?

The canonical SMILES for 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1cnc(C)[nH]1)C2.Cl.

What is the InChIKey of 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?

The InChIKey is RFFNLJRXNOHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.ClH/c1-14-23-10-19(24-14)13-25-11-17-7-4-8-18(12-25)21(17,27-2)16-6-3-5-15(9-16)20(22)26;/h3,5-6,9-10,17-18H,4,7-8,11-13H2,1-2H3,(H2,22,26)(H,23,24);1H.

What are the key properties of 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?

3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 154622940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).