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

C16H23N3O4S — CID 171142809

IUPAC[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCC2CN(S(C)(=O)=O)CC2(CO)C1
InChIInChI=1S/C16H23N3O4S/c1-12-14(4-3-6-17-12)15(21)18-7-5-13-8-19(24(2,22)23)10-16(13,9-18)11-20/h3-4,6,13,20H,5,7-11H2,1-2H3
InChIKeyYUDDNELVDBJVOC-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.11
Rot. Bonds3

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

[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 171142809) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID171142809
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCC2CN(S(C)(=O)=O)CC2(CO)C1
InChIInChI=1S/C16H23N3O4S/c1-12-14(4-3-6-17-12)15(21)18-7-5-13-8-19(24(2,22)23)10-16(13,9-18)11-20/h3-4,6,13,20H,5,7-11H2,1-2H3
InChIKeyYUDDNELVDBJVOC-UHFFFAOYSA-N
XLogP0.11
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone 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

[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171142806
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120813989
methyl 1-(2-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 78950884
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 112630543
1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188
4-ethyl-2-methyl-5-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56753977
2-methyl-3-[3-[(sulfamoylamino)methyl]piperidine-1-carbonyl]pyridine
CID 78999103
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142770
[(2S)-2-benzylmorpholin-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 42515870
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 100612049
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone (CID 171142809) is [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CCC2CN(S(C)(=O)=O)CC2(CO)C1.
What is the InChIKey of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is YUDDNELVDBJVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12-14(4-3-6-17-12)15(21)18-7-5-13-8-19(24(2,22)23)10-16(13,9-18)11-20/h3-4,6,13,20H,5,7-11H2,1-2H3.
What are the key properties of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone?
[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 353.44 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 171142809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).