(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C20H30N2O4S — CID 14307737

IUPAC(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O4S/c1-25-10-11-27(23,24)22-8-3-4-16-14-21-9-7-15-12-17(26-2)5-6-18(15)20(21)13-19(16)22/h5-6,12,16,19-20H,3-4,7-11,13-14H2,1-2H3/t16-,19+,20+/m1/s1
InChIKeyGXTRFXMPHALEIX-UXPWSPDFSA-N
MW394.54 g/mol
LogP2.05
Rot. Bonds5

About (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307737) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307737
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O4S/c1-25-10-11-27(23,24)22-8-3-4-16-14-21-9-7-15-12-17(26-2)5-6-18(15)20(21)13-19(16)22/h5-6,12,16,19-20H,3-4,7-11,13-14H2,1-2H3/t16-,19+,20+/m1/s1
InChIKeyGXTRFXMPHALEIX-UXPWSPDFSA-N
XLogP2.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307737) is (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-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)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is GXTRFXMPHALEIX-UXPWSPDFSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-25-10-11-27(23,24)22-8-3-4-16-14-21-9-7-15-12-17(26-2)5-6-18(15)20(21)13-19(16)22/h5-6,12,16,19-20H,3-4,7-11,13-14H2,1-2H3/t16-,19+,20+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 394.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).