O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate

C21H29NO3S2 — CID 11361813

IUPACO-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate
SMILESCOC(=S)S[C@@H]1CCC[C@@H]2CN3CCc4cc(OC)c(OC)cc4C3C[C@@H]21
InChIInChI=1S/C21H29NO3S2/c1-23-18-9-13-7-8-22-12-14-5-4-6-20(27-21(26)25-3)16(14)10-17(22)15(13)11-19(18)24-2/h9,11,14,16-17,20H,4-8,10,12H2,1-3H3/t14-,16+,17?,20-/m1/s1
InChIKeyNFEHTLJVTXDHSC-SVMMFVHSSA-N
MW407.60 g/mol
LogP4.46
Rot. Bonds3

About O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate

O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate (PubChem CID 11361813) has the molecular formula C21H29NO3S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate
PubChem CID11361813
Molecular FormulaC21H29NO3S2
Molecular Weight407.60 g/mol
Exact Mass407.16
IUPAC NameO-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate
SMILESCOC(=S)S[C@@H]1CCC[C@@H]2CN3CCc4cc(OC)c(OC)cc4C3C[C@@H]21
InChIInChI=1S/C21H29NO3S2/c1-23-18-9-13-7-8-22-12-14-5-4-6-20(27-21(26)25-3)16(14)10-17(22)15(13)11-19(18)24-2/h9,11,14,16-17,20H,4-8,10,12H2,1-3H3/t14-,16+,17?,20-/m1/s1
InChIKeyNFEHTLJVTXDHSC-SVMMFVHSSA-N
XLogP4.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate with MolForge

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Related Compounds

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CID 175628428
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392
O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate
CID 11773979
2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
CID 162818982
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636340
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(8aR,12aS,13aR)-2,3-dimethoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636269
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
CID 89448763
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413

Frequently Asked Questions

What is the IUPAC name of O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate?
The IUPAC name of O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate (CID 11361813) is O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate.
What is the SMILES notation for O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate?
The canonical SMILES for O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate is COC(=S)S[C@@H]1CCC[C@@H]2CN3CCc4cc(OC)c(OC)cc4C3C[C@@H]21.
What is the InChIKey of O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate?
The InChIKey is NFEHTLJVTXDHSC-SVMMFVHSSA-N. The full InChI is InChI=1S/C21H29NO3S2/c1-23-18-9-13-7-8-22-12-14-5-4-6-20(27-21(26)25-3)16(14)10-17(22)15(13)11-19(18)24-2/h9,11,14,16-17,20H,4-8,10,12H2,1-3H3/t14-,16+,17?,20-/m1/s1.
What are the key properties of O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate?
O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate has a molecular weight of 407.60 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate is sourced from PubChem (CID 11361813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).