1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C23H28N2O2 — CID 72898667

IUPAC1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C23H28N2O2/c1-18(26)24-14-21-10-11-22(16-24)25(15-21)13-20-8-5-9-23(12-20)27-17-19-6-3-2-4-7-19/h2-9,12,21-22H,10-11,13-17H2,1H3/t21-,22+/m0/s1
InChIKeyAWAHDJJCMNOOLG-FCHUYYIVSA-N
MW364.49 g/mol
LogP3.71
Rot. Bonds5

About 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 72898667) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID72898667
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C23H28N2O2/c1-18(26)24-14-21-10-11-22(16-24)25(15-21)13-20-8-5-9-23(12-20)27-17-19-6-3-2-4-7-19/h2-9,12,21-22H,10-11,13-17H2,1H3/t21-,22+/m0/s1
InChIKeyAWAHDJJCMNOOLG-FCHUYYIVSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 135112011
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133111139
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
CID 166598822
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 72882881

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 72898667) is 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCc3ccccc3)c1)C2.
What is the InChIKey of 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is AWAHDJJCMNOOLG-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-18(26)24-14-21-10-11-22(16-24)25(15-21)13-20-8-5-9-23(12-20)27-17-19-6-3-2-4-7-19/h2-9,12,21-22H,10-11,13-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 72898667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).