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

C18H26N2O3S — CID 14781027

IUPAC(8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cccc2c1[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2
InChIInChI=1S/C18H26N2O3S/c1-23-17-7-3-5-13-8-10-19-12-14-6-4-9-20(24(2,21)22)15(14)11-16(19)18(13)17/h3,5,7,14-16H,4,6,8-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyFOKPOQXEAZZQDO-PMPSAXMXSA-N
MW350.48 g/mol
LogP2.04
Rot. Bonds2

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

(8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14781027) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (8aR,12aS,13aS)-1-methoxy-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)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14781027
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cccc2c1[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2
InChIInChI=1S/C18H26N2O3S/c1-23-17-7-3-5-13-8-10-19-12-14-6-4-9-20(24(2,21)22)15(14)11-16(19)18(13)17/h3,5,7,14-16H,4,6,8-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyFOKPOQXEAZZQDO-PMPSAXMXSA-N
XLogP2.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aR,12aS,13aS)-1-methoxy-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)-1-methoxy-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)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14781027) is (8aR,12aS,13aS)-1-methoxy-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)-1-methoxy-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)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COc1cccc2c1[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is FOKPOQXEAZZQDO-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-23-17-7-3-5-13-8-10-19-12-14-6-4-9-20(24(2,21)22)15(14)11-16(19)18(13)17/h3,5,7,14-16H,4,6,8-12H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 350.48 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-1-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14781027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).