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

C15H23N3O3S — CID 97421632

IUPAC(4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1
InChIInChI=1S/C15H23N3O3S/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyXUDHREMINVGAKW-ZNMIVQPWSA-N
MW325.43 g/mol
LogP0.81
Rot. Bonds4

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

(4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97421632) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97421632
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1
InChIInChI=1S/C15H23N3O3S/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyXUDHREMINVGAKW-ZNMIVQPWSA-N
XLogP0.81
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-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 (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97421632) is (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1.
What is the InChIKey of (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is XUDHREMINVGAKW-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 325.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97421632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).