(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol

C20H23NO2 — CID 70692656

IUPAC(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIInChI=1S/C20H23NO2/c1-12-6-13(2)17-11-21-5-4-14-9-20(23-3)19(22)10-16(14)18(21)8-15(17)7-12/h6-7,9-10,18,22H,4-5,8,11H2,1-3H3/t18-/m0/s1
InChIKeyOGNNKKYFJYJQEU-SFHVURJKSA-N
MW309.41 g/mol
LogP3.67
Rot. Bonds1

About (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol

(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol (PubChem CID 70692656) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol.

Molecular Properties

Compound Name(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
PubChem CID70692656
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIInChI=1S/C20H23NO2/c1-12-6-13(2)17-11-21-5-4-14-9-20(23-3)19(22)10-16(14)18(21)8-15(17)7-12/h6-7,9-10,18,22H,4-5,8,11H2,1-3H3/t18-/m0/s1
InChIKeyOGNNKKYFJYJQEU-SFHVURJKSA-N
XLogP3.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol 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)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aS)-10-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 145309002
(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
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
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
14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123253556
(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 118717797
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470
5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123619961

Frequently Asked Questions

What is the IUPAC name of (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol?
The IUPAC name of (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol (CID 70692656) is (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol.
What is the SMILES notation for (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol?
The canonical SMILES for (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol is COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2.
What is the InChIKey of (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol?
The InChIKey is OGNNKKYFJYJQEU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO2/c1-12-6-13(2)17-11-21-5-4-14-9-20(23-3)19(22)10-16(14)18(21)8-15(17)7-12/h6-7,9-10,18,22H,4-5,8,11H2,1-3H3/t18-/m0/s1.
What are the key properties of (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol?
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol has a molecular weight of 309.41 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol is sourced from PubChem (CID 70692656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).