[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride

C9H19ClN2O3S — CID 146050543

IUPAC[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride
SMILESCS(=O)(=O)N1C[C@@H]2CCNC[C@]2(CO)C1.Cl
InChIInChI=1S/C9H18N2O3S.ClH/c1-15(13,14)11-4-8-2-3-10-5-9(8,6-11)7-12;/h8,10,12H,2-7H2,1H3;1H/t8-,9+;/m0./s1
InChIKeyDSSHUPORUSCGAM-OULXEKPRSA-N
MW270.78 g/mol
LogP-0.73
Rot. Bonds2

About [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride

[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride (PubChem CID 146050543) has the molecular formula C9H19ClN2O3S and a molecular weight of 270.78 g/mol. Its IUPAC name is [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride
PubChem CID146050543
Molecular FormulaC9H19ClN2O3S
Molecular Weight270.78 g/mol
Exact Mass270.08
IUPAC Name[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride
SMILESCS(=O)(=O)N1C[C@@H]2CCNC[C@]2(CO)C1.Cl
InChIInChI=1S/C9H18N2O3S.ClH/c1-15(13,14)11-4-8-2-3-10-5-9(8,6-11)7-12;/h8,10,12H,2-7H2,1H3;1H/t8-,9+;/m0./s1
InChIKeyDSSHUPORUSCGAM-OULXEKPRSA-N
XLogP-0.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride?
The IUPAC name of [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride (CID 146050543) is [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride.
What is the SMILES notation for [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride?
The canonical SMILES for [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride is CS(=O)(=O)N1C[C@@H]2CCNC[C@]2(CO)C1.Cl.
What is the InChIKey of [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride?
The InChIKey is DSSHUPORUSCGAM-OULXEKPRSA-N. The full InChI is InChI=1S/C9H18N2O3S.ClH/c1-15(13,14)11-4-8-2-3-10-5-9(8,6-11)7-12;/h8,10,12H,2-7H2,1H3;1H/t8-,9+;/m0./s1.
What are the key properties of [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride?
[(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride has a molecular weight of 270.78 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-methylsulfonyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol;hydrochloride is sourced from PubChem (CID 146050543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).