8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C21H29N3O3 — CID 16673729

IUPAC8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(CN2C3CCC2CC(O)(c2nccn2C)C3)cc1OC
InChIInChI=1S/C21H29N3O3/c1-14-9-18(26-3)19(27-4)10-15(14)13-24-16-5-6-17(24)12-21(25,11-16)20-22-7-8-23(20)2/h7-10,16-17,25H,5-6,11-13H2,1-4H3
InChIKeyKHLJVIWDSJPKRP-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.76
Rot. Bonds5

About 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673729) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673729
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(CN2C3CCC2CC(O)(c2nccn2C)C3)cc1OC
InChIInChI=1S/C21H29N3O3/c1-14-9-18(26-3)19(27-4)10-15(14)13-24-16-5-6-17(24)12-21(25,11-16)20-22-7-8-23(20)2/h7-10,16-17,25H,5-6,11-13H2,1-4H3
InChIKeyKHLJVIWDSJPKRP-UHFFFAOYSA-N
XLogP2.76
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 16673729) is 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(C)c(CN2C3CCC2CC(O)(c2nccn2C)C3)cc1OC.
What is the InChIKey of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is KHLJVIWDSJPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-9-18(26-3)19(27-4)10-15(14)13-24-16-5-6-17(24)12-21(25,11-16)20-22-7-8-23(20)2/h7-10,16-17,25H,5-6,11-13H2,1-4H3.
What are the key properties of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 371.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).