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

IUPAC8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN(CC(C)(C)CN2C3CCC2CC(O)(c2nccn2C)C3)CC1
InChIInChI=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
InChIKeyHXFJQLPKVPHFKS-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.51
Rot. Bonds5

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 Name8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46966022
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN(CC(C)(C)CN2C3CCC2CC(O)(c2nccn2C)C3)CC1
InChIInChI=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
InChIKeyHXFJQLPKVPHFKS-UHFFFAOYSA-N
XLogP1.51
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).