1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone

C23H28N2O3 — CID 72899265

IUPAC1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)COc2ccccc2)C3)cc1
InChIInChI=1S/C23H28N2O3/c1-27-21-11-8-18(9-12-21)13-24-14-19-7-10-20(16-24)25(15-19)23(26)17-28-22-5-3-2-4-6-22/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20+/m0/s1
InChIKeyXMRRMBMWLNVVFI-VQTJNVASSA-N
MW380.49 g/mol
LogP3.20
Rot. Bonds6

About 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone

1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone (PubChem CID 72899265) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
PubChem CID72899265
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)COc2ccccc2)C3)cc1
InChIInChI=1S/C23H28N2O3/c1-27-21-11-8-18(9-12-21)13-24-14-19-7-10-20(16-24)25(15-19)23(26)17-28-22-5-3-2-4-6-22/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20+/m0/s1
InChIKeyXMRRMBMWLNVVFI-VQTJNVASSA-N
XLogP3.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
3-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 133127276
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129
4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one
CID 133134424
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone;dihydrochloride
CID 154898848
[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133128720
[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrazol-5-yl)methanone
CID 133118274
5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 72922203
6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
CID 72933172

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone (CID 72899265) is 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)COc2ccccc2)C3)cc1.
What is the InChIKey of 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone?
The InChIKey is XMRRMBMWLNVVFI-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-11-8-18(9-12-21)13-24-14-19-7-10-20(16-24)25(15-19)23(26)17-28-22-5-3-2-4-6-22/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone?
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone has a molecular weight of 380.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone is sourced from PubChem (CID 72899265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).