1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one

C18H26N2O4S — CID 72849609

IUPAC1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCOc1ccccc1)C2
InChIInChI=1S/C18H26N2O4S/c1-25(22,23)19-12-15-9-10-16(14-19)20(13-15)18(21)8-5-11-24-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3/t15-,16+/m0/s1
InChIKeyJULYISOOLUOUTA-JKSUJKDBSA-N
MW366.48 g/mol
LogP1.73
Rot. Bonds6

About 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one (PubChem CID 72849609) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
PubChem CID72849609
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCOc1ccccc1)C2
InChIInChI=1S/C18H26N2O4S/c1-25(22,23)19-12-15-9-10-16(14-19)20(13-15)18(21)8-5-11-24-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3/t15-,16+/m0/s1
InChIKeyJULYISOOLUOUTA-JKSUJKDBSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
2-imidazo[1,2-a]pyridin-3-yl-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783191
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one (CID 72849609) is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCOc1ccccc1)C2.
What is the InChIKey of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one?
The InChIKey is JULYISOOLUOUTA-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-25(22,23)19-12-15-9-10-16(14-19)20(13-15)18(21)8-5-11-24-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one?
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 72849609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).