(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C16H24N2O3S — CID 97420746

IUPAC(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC
InChIInChI=1S/C16H24N2O3S/c1-3-17-11-14-15(12-17)18(10-9-16(14)21-2)22(19,20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyXOYWVNVPSKPZDI-ARFHVFGLSA-N
MW324.45 g/mol
LogP1.42
Rot. Bonds4

About (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97420746) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97420746
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC
InChIInChI=1S/C16H24N2O3S/c1-3-17-11-14-15(12-17)18(10-9-16(14)21-2)22(19,20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyXOYWVNVPSKPZDI-ARFHVFGLSA-N
XLogP1.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine 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 (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97420746) is (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC.
What is the InChIKey of (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is XOYWVNVPSKPZDI-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-17-11-14-15(12-17)18(10-9-16(14)21-2)22(19,20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 324.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97420746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).