3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one

C14H26N2O3S — CID 131910724

IUPAC3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCN1CC2(C)CN(C(=O)CCS(C)(=O)=O)CC(C)(C1)C2
InChIInChI=1S/C14H26N2O3S/c1-13-7-14(2,9-15(3)8-13)11-16(10-13)12(17)5-6-20(4,18)19/h5-11H2,1-4H3
InChIKeyXVCWTDQJVIBRTH-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.61
Rot. Bonds3

About 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one

3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one (PubChem CID 131910724) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
PubChem CID131910724
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCN1CC2(C)CN(C(=O)CCS(C)(=O)=O)CC(C)(C1)C2
InChIInChI=1S/C14H26N2O3S/c1-13-7-14(2,9-15(3)8-13)11-16(10-13)12(17)5-6-20(4,18)19/h5-11H2,1-4H3
InChIKeyXVCWTDQJVIBRTH-UHFFFAOYSA-N
XLogP0.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
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CID 63710680
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
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3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
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1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
1-(7-acetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
CID 592389

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one (CID 131910724) is 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one is CN1CC2(C)CN(C(=O)CCS(C)(=O)=O)CC(C)(C1)C2.
What is the InChIKey of 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The InChIKey is XVCWTDQJVIBRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-13-7-14(2,9-15(3)8-13)11-16(10-13)12(17)5-6-20(4,18)19/h5-11H2,1-4H3.
What are the key properties of 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one?
3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one has a molecular weight of 302.44 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 131910724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).