1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone

C18H24N2O3 — CID 72920744

IUPAC1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H24N2O3/c1-13(21)19-10-14-7-8-16(12-19)20(11-14)18(22)9-15-5-3-4-6-17(15)23-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKKRWEWNRQAMCOB-GOEBONIOSA-N
MW316.40 g/mol
LogP1.71
Rot. Bonds3

About 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone

1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 72920744) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID72920744
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H24N2O3/c1-13(21)19-10-14-7-8-16(12-19)20(11-14)18(22)9-15-5-3-4-6-17(15)23-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKKRWEWNRQAMCOB-GOEBONIOSA-N
XLogP1.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133111139
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 112533207
1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133133957

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone (CID 72920744) is 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is KKRWEWNRQAMCOB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(21)19-10-14-7-8-16(12-19)20(11-14)18(22)9-15-5-3-4-6-17(15)23-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone?
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 72920744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).