(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C17H24N2O4S — CID 14781051

IUPAC(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1C[C@@H]2CCCN(S(C)(=O)=O)[C@@H]2C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O4S/c1-18-10-13-4-3-7-19(24(2,20)21)15(13)9-14(18)12-5-6-16-17(8-12)23-11-22-16/h5-6,8,13-15H,3-4,7,9-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyRNXYZHSTXVPJLP-SOUVJXGZSA-N
MW352.46 g/mol
LogP1.83
Rot. Bonds2

About (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 14781051) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID14781051
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1C[C@@H]2CCCN(S(C)(=O)=O)[C@@H]2C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O4S/c1-18-10-13-4-3-7-19(24(2,20)21)15(13)9-14(18)12-5-6-16-17(8-12)23-11-22-16/h5-6,8,13-15H,3-4,7,9-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyRNXYZHSTXVPJLP-SOUVJXGZSA-N
XLogP1.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine 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 (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 14781051) is (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1C[C@@H]2CCCN(S(C)(=O)=O)[C@@H]2C[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is RNXYZHSTXVPJLP-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-18-10-13-4-3-7-19(24(2,20)21)15(13)9-14(18)12-5-6-16-17(8-12)23-11-22-16/h5-6,8,13-15H,3-4,7,9-11H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 352.46 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 14781051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).