3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde

C18H24N2O6S — CID 166679841

IUPAC3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
SMILESCOC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1
InChIInChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3
InChIKeyCYSWHFMLQWIPNK-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.23
Rot. Bonds7

About 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde

3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde (PubChem CID 166679841) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
PubChem CID166679841
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
SMILESCOC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1
InChIInChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3
InChIKeyCYSWHFMLQWIPNK-UHFFFAOYSA-N
XLogP0.23
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde
CID 153321445
benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
CID 155355986
methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
CID 155382980
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 155356137
(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356075
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048
1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 142424285
(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 159009292
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356178
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde (CID 166679841) is 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde is COC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1.
What is the InChIKey of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The InChIKey is CYSWHFMLQWIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3.
What are the key properties of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde has a molecular weight of 396.47 g/mol, XLogP of 0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 166679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).