[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone

C15H22N2O5S — CID 171143631

IUPAC[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone
SMILESCOCC12CCN(C(=O)c3ccoc3)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C15H22N2O5S/c1-21-11-15-4-5-16(14(18)12-3-6-22-9-12)7-13(15)8-17(10-15)23(2,19)20/h3,6,9,13H,4-5,7-8,10-11H2,1-2H3
InChIKeyVPLNSRRNKVEKTD-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.65
Rot. Bonds4

About [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone

[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone (PubChem CID 171143631) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone
PubChem CID171143631
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone
SMILESCOCC12CCN(C(=O)c3ccoc3)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C15H22N2O5S/c1-21-11-15-4-5-16(14(18)12-3-6-22-9-12)7-13(15)8-17(10-15)23(2,19)20/h3,6,9,13H,4-5,7-8,10-11H2,1-2H3
InChIKeyVPLNSRRNKVEKTD-UHFFFAOYSA-N
XLogP0.65
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-ethylpyrazol-3-yl)methanone
CID 171143658
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone
CID 171143637
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
CID 171143659
1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171143665
1-[8-(furan-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922112
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841898
N-[[(3aR,6aS)-5-(furan-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124782763
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(furan-3-yl)methanone
CID 70751006
1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171143667
ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97403947
furan-3-yl-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 129485837
methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
CID 99794318

Frequently Asked Questions

What is the IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone?
The IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone (CID 171143631) is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone?
The canonical SMILES for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone is COCC12CCN(C(=O)c3ccoc3)CC1CN(S(C)(=O)=O)C2.
What is the InChIKey of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone?
The InChIKey is VPLNSRRNKVEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-21-11-15-4-5-16(14(18)12-3-6-22-9-12)7-13(15)8-17(10-15)23(2,19)20/h3,6,9,13H,4-5,7-8,10-11H2,1-2H3.
What are the key properties of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone?
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone has a molecular weight of 342.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 171143631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).