(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol

C20H23NO5 — CID 162984723

IUPAC(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3O)CCN1C2
InChIInChI=1S/C20H23NO5/c1-24-16-9-13-10-21-5-4-11-8-17(25-2)20(26-3)19(23)18(11)14(21)6-12(13)7-15(16)22/h7-9,14,22-23H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyGBJVLRZOHDGIGJ-AWEZNQCLSA-N
MW357.41 g/mol
LogP2.78
Rot. Bonds3

About (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol

(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol (PubChem CID 162984723) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol.

Molecular Properties

Compound Name(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
PubChem CID162984723
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3O)CCN1C2
InChIInChI=1S/C20H23NO5/c1-24-16-9-13-10-21-5-4-11-8-17(25-2)20(26-3)19(23)18(11)14(21)6-12(13)7-15(16)22/h7-9,14,22-23H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyGBJVLRZOHDGIGJ-AWEZNQCLSA-N
XLogP2.78
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol with MolForge

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Related Compounds

(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
5,14-dimethoxy-15-oxa-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123274771
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706

Frequently Asked Questions

What is the IUPAC name of (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol?
The IUPAC name of (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol (CID 162984723) is (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol.
What is the SMILES notation for (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol?
The canonical SMILES for (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol is COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3O)CCN1C2.
What is the InChIKey of (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol?
The InChIKey is GBJVLRZOHDGIGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-16-9-13-10-21-5-4-11-8-17(25-2)20(26-3)19(23)18(11)14(21)6-12(13)7-15(16)22/h7-9,14,22-23H,4-6,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol?
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol has a molecular weight of 357.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol is sourced from PubChem (CID 162984723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).