8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C21H37N5O — CID 46966022

About 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46966022) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 46966022
• Molecular Formula: C21H37N5O
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.30
• IUPAC Name: 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: CN1CCN(CC(C)(C)CN2C3CCC2CC(O)(c2nccn2C)C3)CC1
• InChI: InChI=1S/C21H37N5O/c1-20(2,15-25-11-9-23(3)10-12-25)16-26-17-5-6-18(26)14-21(27,13-17)19-22-7-8-24(19)4/h7-8,17-18,27H,5-6,9-16H2,1-4H3
• InChIKey: HXFJQLPKVPHFKS-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 47.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46966022) is 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is CN1CCN(CC(C)(C)CN2C3CCC2CC(O)(c2nccn2C)C3)CC1.

What is the InChIKey of 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is HXFJQLPKVPHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-20(2,15-25-11-9-23(3)10-12-25)16-26-17-5-6-18(26)14-21(27,13-17)19-22-7-8-24(19)4/h7-8,17-18,27H,5-6,9-16H2,1-4H3.

What are the key properties of 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 375.56 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46966022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).