(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C17H24N2O2S — CID 14307672

IUPAC(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C17H24N2O2S/c1-22(20,21)19-9-4-6-14-12-18-10-8-13-5-2-3-7-15(13)17(18)11-16(14)19/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeyVMXHRWVVRCYCLY-PVAVHDDUSA-N
MW320.46 g/mol
LogP2.03
Rot. Bonds1

About (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307672) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307672
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C17H24N2O2S/c1-22(20,21)19-9-4-6-14-12-18-10-8-13-5-2-3-7-15(13)17(18)11-16(14)19/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeyVMXHRWVVRCYCLY-PVAVHDDUSA-N
XLogP2.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][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 (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307672) is (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is VMXHRWVVRCYCLY-PVAVHDDUSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-22(20,21)19-9-4-6-14-12-18-10-8-13-5-2-3-7-15(13)17(18)11-16(14)19/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 320.46 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).