(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C20H27N3O3 — CID 51495444

IUPAC(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1CO
InChIInChI=1S/C20H27N3O3/c1-22-8-7-21-19(22)20(25)10-16-4-5-17(11-20)23(16)12-14-3-6-18(26-2)15(9-14)13-24/h3,6-9,16-17,24-25H,4-5,10-13H2,1-2H3/t16-,17+,20?
InChIKeyDESFQEVSXUSWPJ-XEWABKELSA-N
MW357.45 g/mol
LogP1.94
Rot. Bonds5

About (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51495444) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51495444
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1CO
InChIInChI=1S/C20H27N3O3/c1-22-8-7-21-19(22)20(25)10-16-4-5-17(11-20)23(16)12-14-3-6-18(26-2)15(9-14)13-24/h3,6-9,16-17,24-25H,4-5,10-13H2,1-2H3/t16-,17+,20?
InChIKeyDESFQEVSXUSWPJ-XEWABKELSA-N
XLogP1.94
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673729
(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137285
8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966275
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137260
(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92593086
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258
2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171671572
(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137373
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 51495444) is (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1CO.
What is the InChIKey of (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is DESFQEVSXUSWPJ-XEWABKELSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-22-8-7-21-19(22)20(25)10-16-4-5-17(11-20)23(16)12-14-3-6-18(26-2)15(9-14)13-24/h3,6-9,16-17,24-25H,4-5,10-13H2,1-2H3/t16-,17+,20?.
What are the key properties of (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 357.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51495444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).