1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone

C17H24N2O5S — CID 46956605

IUPAC1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]3CN(C(C)=O)C[C@@H]32)c1
InChIInChI=1S/C17H24N2O5S/c1-12(20)18-10-13-5-4-8-19(15(13)11-18)25(21,22)17-9-14(23-2)6-7-16(17)24-3/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyXJUVPMHRUASBSL-HIFRSBDPSA-N
MW368.46 g/mol
LogP1.34
Rot. Bonds4

About 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone

1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 46956605) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID46956605
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]3CN(C(C)=O)C[C@@H]32)c1
InChIInChI=1S/C17H24N2O5S/c1-12(20)18-10-13-5-4-8-19(15(13)11-18)25(21,22)17-9-14(23-2)6-7-16(17)24-3/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyXJUVPMHRUASBSL-HIFRSBDPSA-N
XLogP1.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone with MolForge

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Related Compounds

(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 51984083
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556402
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392
5-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809417
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 46956605) is 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]3CN(C(C)=O)C[C@@H]32)c1.
What is the InChIKey of 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is XJUVPMHRUASBSL-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-12(20)18-10-13-5-4-8-19(15(13)11-18)25(21,22)17-9-14(23-2)6-7-16(17)24-3/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 368.46 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 46956605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).