3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

C26H31N3O2 — CID 110216594

IUPAC3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3nccn3C)c2)c1
InChIInChI=1S/C26H31N3O2/c1-28-13-12-27-25(28)26(30)22-9-5-10-23(26)18-29(17-22)16-19-6-3-7-20(14-19)21-8-4-11-24(15-21)31-2/h3-4,6-8,11-15,22-23,30H,5,9-10,16-18H2,1-2H3
InChIKeySUDCTECKTQRMFF-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.22
Rot. Bonds5

About 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol

3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 110216594) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID110216594
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3nccn3C)c2)c1
InChIInChI=1S/C26H31N3O2/c1-28-13-12-27-25(28)26(30)22-9-5-10-23(26)18-29(17-22)16-19-6-3-7-20(14-19)21-8-4-11-24(15-21)31-2/h3-4,6-8,11-15,22-23,30H,5,9-10,16-18H2,1-2H3
InChIKeySUDCTECKTQRMFF-UHFFFAOYSA-N
XLogP4.22
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967613
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064387
(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92600609
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064363
(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
(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064384
3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967614
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 110216594) is 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1cccc(-c2cccc(CN3CC4CCCC(C3)C4(O)c3nccn3C)c2)c1.
What is the InChIKey of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is SUDCTECKTQRMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-28-13-12-27-25(28)26(30)22-9-5-10-23(26)18-29(17-22)16-19-6-3-7-20(14-19)21-8-4-11-24(15-21)31-2/h3-4,6-8,11-15,22-23,30H,5,9-10,16-18H2,1-2H3.
What are the key properties of 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 417.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 110216594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).