8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane

C17H26N2O4S — CID 133137089

IUPAC8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccncc1
InChIInChI=1S/C17H26N2O4S/c1-24(20,21)19-10-6-17(7-11-19)16(5-13-23-17)4-12-22-14-15-2-8-18-9-3-15/h2-3,8-9,16H,4-7,10-14H2,1H3
InChIKeyCTEKZCPHUYZYRR-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.82
Rot. Bonds6

About 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane

8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 133137089) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID133137089
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccncc1
InChIInChI=1S/C17H26N2O4S/c1-24(20,21)19-10-6-17(7-11-19)16(5-13-23-17)4-12-22-14-15-2-8-18-9-3-15/h2-3,8-9,16H,4-7,10-14H2,1H3
InChIKeyCTEKZCPHUYZYRR-UHFFFAOYSA-N
XLogP1.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790316
4-[2-(pyridin-4-ylmethoxy)ethyl]-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 133141462
cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124803779
(4R)-8-methylsulfonyl-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 124783917
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
4-(2-ethoxyethyl)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 133141822
1,2-oxazol-4-yl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790945
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
(4S)-8-methyl-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 124813519
(4R)-8-methyl-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 124813520
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(8R)-2-methylsulfonyl-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124782572

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane (CID 133137089) is 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane is CS(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccncc1.
What is the InChIKey of 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is CTEKZCPHUYZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-24(20,21)19-10-6-17(7-11-19)16(5-13-23-17)4-12-22-14-15-2-8-18-9-3-15/h2-3,8-9,16H,4-7,10-14H2,1H3.
What are the key properties of 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane?
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 354.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 133137089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).