9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H23N3O4S — CID 97451062

IUPAC9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2
InChIInChI=1S/C16H23N3O4S/c1-2-24(21,22)19-9-6-16(7-10-19)13-18(15(20)12-23-16)11-14-5-3-4-8-17-14/h3-5,8H,2,6-7,9-13H2,1H3
InChIKeyDWNGTBRJJNJXLI-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.62
Rot. Bonds4

About 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451062) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451062
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2
InChIInChI=1S/C16H23N3O4S/c1-2-24(21,22)19-9-6-16(7-10-19)13-18(15(20)12-23-16)11-14-5-3-4-8-17-14/h3-5,8H,2,6-7,9-13H2,1H3
InChIKeyDWNGTBRJJNJXLI-UHFFFAOYSA-N
XLogP0.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451051
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
2-ethylsulfonyl-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97449549
4-(4-fluorophenyl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985854
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97396626
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
9-[2-(dimethylamino)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471492
(6R)-2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494985
formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155939810

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451062) is 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2.
What is the InChIKey of 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DWNGTBRJJNJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-2-24(21,22)19-9-6-16(7-10-19)13-18(15(20)12-23-16)11-14-5-3-4-8-17-14/h3-5,8H,2,6-7,9-13H2,1H3.
What are the key properties of 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 353.44 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).