(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

C20H23NO4 — CID 134155502

IUPAC(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
SMILESCCOc1c(O)ccc2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIInChI=1S/C20H23NO4/c1-3-25-20-15-11-21-7-6-13-9-19(24-2)18(23)10-14(13)16(21)8-12(15)4-5-17(20)22/h4-5,9-10,16,22-23H,3,6-8,11H2,1-2H3/t16-/m0/s1
InChIKeyCNLDSVGVGIHOMF-INIZCTEOSA-N
MW341.41 g/mol
LogP3.16
Rot. Bonds3

About (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (PubChem CID 134155502) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.

Molecular Properties

Compound Name(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
PubChem CID134155502
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
SMILESCCOc1c(O)ccc2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIInChI=1S/C20H23NO4/c1-3-25-20-15-11-21-7-6-13-9-19(24-2)18(23)10-14(13)16(21)8-12(15)4-5-17(20)22/h4-5,9-10,16,22-23H,3,6-8,11H2,1-2H3/t16-/m0/s1
InChIKeyCNLDSVGVGIHOMF-INIZCTEOSA-N
XLogP3.16
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol with MolForge

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Related Compounds

(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 70317874
(10-hydroxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl)oxy methyl carbonate
CID 143896073
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol;(13aS)-2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;molecular iodine;trideuterio(iodo)methane
CID 159510449
(13aS)-10-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 145309002
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
CID 145497002

Frequently Asked Questions

What is the IUPAC name of (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The IUPAC name of (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (CID 134155502) is (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.
What is the SMILES notation for (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The canonical SMILES for (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is CCOc1c(O)ccc2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2.
What is the InChIKey of (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The InChIKey is CNLDSVGVGIHOMF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-20-15-11-21-7-6-13-9-19(24-2)18(23)10-14(13)16(21)8-12(15)4-5-17(20)22/h4-5,9-10,16,22-23H,3,6-8,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol has a molecular weight of 341.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is sourced from PubChem (CID 134155502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).