8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane

C22H33N3O2S — CID 170119738

IUPAC8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cc(C)c(SN2CCC3(CC2)CC(N2CCC4(CCOC4)C2)CO3)cn1
InChIInChI=1S/C22H33N3O2S/c1-17-11-18(2)23-13-20(17)28-25-8-4-22(5-9-25)12-19(14-27-22)24-7-3-21(15-24)6-10-26-16-21/h11,13,19H,3-10,12,14-16H2,1-2H3
InChIKeyRUEQPSDXYBQNGO-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.44
Rot. Bonds3

About 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane

8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 170119738) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID170119738
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cc(C)c(SN2CCC3(CC2)CC(N2CCC4(CCOC4)C2)CO3)cn1
InChIInChI=1S/C22H33N3O2S/c1-17-11-18(2)23-13-20(17)28-25-8-4-22(5-9-25)12-19(14-27-22)24-7-3-21(15-24)6-10-26-16-21/h11,13,19H,3-10,12,14-16H2,1-2H3
InChIKeyRUEQPSDXYBQNGO-UHFFFAOYSA-N
XLogP3.44
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane with MolForge

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Related Compounds

(2-methylpropan-2-yl)oxy-[3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanol
CID 169144269
4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile
CID 169144219
(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-1-oxa-8-azaspiro[4.5]decane
CID 169143938
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119547
1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
CID 170120143
8-(2,5-difluorophenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119558
8-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169143978
tert-butyl 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane;hydrochloride
CID 175929643
7-(4,6-dimethylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 71971617
8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169143945
8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
CID 170120413
(3R)-8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371319

Frequently Asked Questions

What is the IUPAC name of 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane (CID 170119738) is 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane is Cc1cc(C)c(SN2CCC3(CC2)CC(N2CCC4(CCOC4)C2)CO3)cn1.
What is the InChIKey of 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is RUEQPSDXYBQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-17-11-18(2)23-13-20(17)28-25-8-4-22(5-9-25)12-19(14-27-22)24-7-3-21(15-24)6-10-26-16-21/h11,13,19H,3-10,12,14-16H2,1-2H3.
What are the key properties of 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane?
8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 403.59 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 170119738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).