(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

C22H31N3O2 — CID 92600609

IUPAC(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cc(C)c(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2C)cc1C
InChIInChI=1S/C22H31N3O2/c1-15-11-20(27-4)16(2)10-17(15)12-25-13-18-6-5-7-19(14-25)22(18,26)21-23-8-9-24(21)3/h8-11,18-19,26H,5-7,12-14H2,1-4H3/t18-,19+,22?
InChIKeyCCFZLUJNJGMGPN-QIDMFYOTSA-N
MW369.51 g/mol
LogP3.17
Rot. Bonds4

About (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 92600609) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID92600609
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cc(C)c(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2C)cc1C
InChIInChI=1S/C22H31N3O2/c1-15-11-20(27-4)16(2)10-17(15)12-25-13-18-6-5-7-19(14-25)22(18,26)21-23-8-9-24(21)3/h8-11,18-19,26H,5-7,12-14H2,1-4H3/t18-,19+,22?
InChIKeyCCFZLUJNJGMGPN-QIDMFYOTSA-N
XLogP3.17
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216594
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057
9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967613
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673729
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064363
3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967614
(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064278
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064046
2-[1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45235277
2-[(2R)-1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51903120
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 162629099

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 92600609) is (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1cc(C)c(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2C)cc1C.
What is the InChIKey of (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is CCFZLUJNJGMGPN-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-11-20(27-4)16(2)10-17(15)12-25-13-18-6-5-7-19(14-25)22(18,26)21-23-8-9-24(21)3/h8-11,18-19,26H,5-7,12-14H2,1-4H3/t18-,19+,22?.
What are the key properties of (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 369.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 92600609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).