3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane

C16H25N3O2S — CID 97450340

IUPAC3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)19-12-7-16(8-13-19)5-10-18(11-6-16)14-15-4-2-3-9-17-15/h2-4,9H,5-8,10-14H2,1H3
InChIKeyJAMSIIVWKVBEST-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.72
Rot. Bonds3

About 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane

3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 97450340) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
PubChem CID97450340
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)19-12-7-16(8-13-19)5-10-18(11-6-16)14-15-4-2-3-9-17-15/h2-4,9H,5-8,10-14H2,1H3
InChIKeyJAMSIIVWKVBEST-UHFFFAOYSA-N
XLogP1.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfonyl-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97449549
3-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-3,9-diazaspiro[5.5]undecane
CID 97450332
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
2-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
CID 97370593
2-methylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131645287
N-methyl-N,7-bis(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451205
morpholin-4-yl-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450345
9-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 97450461
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 131652945
N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 97451304

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane (CID 97450340) is 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1.
What is the InChIKey of 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is JAMSIIVWKVBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-22(20,21)19-12-7-16(8-13-19)5-10-18(11-6-16)14-15-4-2-3-9-17-15/h2-4,9H,5-8,10-14H2,1H3.
What are the key properties of 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane?
3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 323.46 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97450340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).