1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone

C22H27N3O3 — CID 167908644

IUPAC1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
SMILESCc1cc(C)nc(OCC2(O)CC3CCC(C2)N3C(=O)Cc2ccccc2)n1
InChIInChI=1S/C22H27N3O3/c1-15-10-16(2)24-21(23-15)28-14-22(27)12-18-8-9-19(13-22)25(18)20(26)11-17-6-4-3-5-7-17/h3-7,10,18-19,27H,8-9,11-14H2,1-2H3
InChIKeyBWJJGKPMCDWPNY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.60
Rot. Bonds5

About 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone

1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone (PubChem CID 167908644) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
PubChem CID167908644
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
SMILESCc1cc(C)nc(OCC2(O)CC3CCC(C2)N3C(=O)Cc2ccccc2)n1
InChIInChI=1S/C22H27N3O3/c1-15-10-16(2)24-21(23-15)28-14-22(27)12-18-8-9-19(13-22)25(18)20(26)11-17-6-4-3-5-7-17/h3-7,10,18-19,27H,8-9,11-14H2,1-2H3
InChIKeyBWJJGKPMCDWPNY-UHFFFAOYSA-N
XLogP2.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960171
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one
CID 167765382
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420
2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110216157
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone (CID 167908644) is 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone is Cc1cc(C)nc(OCC2(O)CC3CCC(C2)N3C(=O)Cc2ccccc2)n1.
What is the InChIKey of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone?
The InChIKey is BWJJGKPMCDWPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-10-16(2)24-21(23-15)28-14-22(27)12-18-8-9-19(13-22)25(18)20(26)11-17-6-4-3-5-7-17/h3-7,10,18-19,27H,8-9,11-14H2,1-2H3.
What are the key properties of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone?
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone has a molecular weight of 381.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone is sourced from PubChem (CID 167908644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).