[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol

C16H23ClN2O3S — CID 173262656

IUPAC[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
SMILESCS(=O)(=O)N1C[C@@H]2CCN(Cc3ccc(Cl)cc3)C[C@]2(CO)C1
InChIInChI=1S/C16H23ClN2O3S/c1-23(21,22)19-9-14-6-7-18(10-16(14,11-19)12-20)8-13-2-4-15(17)5-3-13/h2-5,14,20H,6-12H2,1H3/t14-,16+/m0/s1
InChIKeyIFOGDECPQPUTPJ-GOEBONIOSA-N
MW358.89 g/mol
LogP1.42
Rot. Bonds4

About [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol

[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol (PubChem CID 173262656) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
PubChem CID173262656
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
SMILESCS(=O)(=O)N1C[C@@H]2CCN(Cc3ccc(Cl)cc3)C[C@]2(CO)C1
InChIInChI=1S/C16H23ClN2O3S/c1-23(21,22)19-9-14-6-7-18(10-16(14,11-19)12-20)8-13-2-4-15(17)5-3-13/h2-5,14,20H,6-12H2,1H3/t14-,16+/m0/s1
InChIKeyIFOGDECPQPUTPJ-GOEBONIOSA-N
XLogP1.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol 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

3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363406
[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 171142809
[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171142806
1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142774
[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride
CID 146050543
3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363416
(3R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3,5-dimethylpiperidine-1-sulfonamide
CID 39983032
(3aS,6aS)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133114381
(3aR,6aR)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874812
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane
CID 158201630
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol (CID 173262656) is [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol is CS(=O)(=O)N1C[C@@H]2CCN(Cc3ccc(Cl)cc3)C[C@]2(CO)C1.
What is the InChIKey of [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol?
The InChIKey is IFOGDECPQPUTPJ-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-23(21,22)19-9-14-6-7-18(10-16(14,11-19)12-20)8-13-2-4-15(17)5-3-13/h2-5,14,20H,6-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol?
[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol has a molecular weight of 358.89 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol is sourced from PubChem (CID 173262656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).