1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one

C20H30N2O2 — CID 70704394

IUPAC1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCc1ccccc1C)C2
InChIInChI=1S/C20H30N2O2/c1-16-5-3-4-6-18(16)8-10-20(23)22-14-17-7-9-19(15-22)21(13-17)11-12-24-2/h3-6,17,19H,7-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyIQWJJKZICYQFHJ-IEBWSBKVSA-N
MW330.47 g/mol
LogP2.50
Rot. Bonds6

About 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one

1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 70704394) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID70704394
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCc1ccccc1C)C2
InChIInChI=1S/C20H30N2O2/c1-16-5-3-4-6-18(16)8-10-20(23)22-14-17-7-9-19(15-22)21(13-17)11-12-24-2/h3-6,17,19H,7-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyIQWJJKZICYQFHJ-IEBWSBKVSA-N
XLogP2.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
CID 133121946
2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 72934495
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 72879463
(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70778530
(1S,5S)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128721
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one (CID 70704394) is 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one is COCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCc1ccccc1C)C2.
What is the InChIKey of 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is IQWJJKZICYQFHJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16-5-3-4-6-18(16)8-10-20(23)22-14-17-7-9-19(15-22)21(13-17)11-12-24-2/h3-6,17,19H,7-15H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one?
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 70704394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).