(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C104H123N5O19 — CID 158268296

IUPAC(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(OC)ccc(OC)c3CN1CC2.COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)c(OC)c3CN1CC2.COc1ccc2c(c1)CCN1Cc3c(cc(OC)c(OC)c3OC)CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3C[C@@H]21
InChIInChI=1S/C22H27NO5.2C21H25NO4.2C20H23NO3/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4;1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18;1-23-15-5-6-16-13(9-15)7-8-22-12-17-14(10-18(16)22)11-19(24-2)21(26-4)20(17)25-3;2*1-22-16-4-5-17-13(8-16)6-7-21-12-15-11-20(24-3)19(23-2)10-14(15)9-18(17)21/h9-11,17H,6-8,12H2,1-5H3;5-6,9,11,17H,7-8,10,12H2,1-4H3;5-6,9,11,18H,7-8,10,12H2,1-4H3;2*4-5,8,10-11,18H,6-7,9,12H2,1-3H3/t2*17-;;18-;/m00.0./s1
InChIKeyGISNBCWSGRCDDB-JEIXEQAKSA-N
MW1747.14 g/mol
LogP16.87
Rot. Bonds19

About (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 158268296) has the molecular formula C104H123N5O19 and a molecular weight of 1747.14 g/mol. Its IUPAC name is (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID158268296
Molecular FormulaC104H123N5O19
Molecular Weight1747.14 g/mol
Exact Mass1745.88
IUPAC Name(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(OC)ccc(OC)c3CN1CC2.COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)c(OC)c3CN1CC2.COc1ccc2c(c1)CCN1Cc3c(cc(OC)c(OC)c3OC)CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3C[C@@H]21
InChIInChI=1S/C22H27NO5.2C21H25NO4.2C20H23NO3/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4;1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18;1-23-15-5-6-16-13(9-15)7-8-22-12-17-14(10-18(16)22)11-19(24-2)21(26-4)20(17)25-3;2*1-22-16-4-5-17-13(8-16)6-7-21-12-15-11-20(24-3)19(23-2)10-14(15)9-18(17)21/h9-11,17H,6-8,12H2,1-5H3;5-6,9,11,17H,7-8,10,12H2,1-4H3;5-6,9,11,18H,7-8,10,12H2,1-4H3;2*4-5,8,10-11,18H,6-7,9,12H2,1-3H3/t2*17-;;18-;/m00.0./s1
InChIKeyGISNBCWSGRCDDB-JEIXEQAKSA-N
XLogP16.87
TPSA191.57 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.14
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline with MolForge

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Related Compounds

(2R,3R)-2,3-dihydroxy-2,3-dimethylbutanedioic acid;2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 16637698
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
CID 145042369
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
(13aR)-12-bromo-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14138280
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649

Frequently Asked Questions

What is the IUPAC name of (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 158268296) is (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COc1cc2c(cc1OC)[C@@H]1Cc3c(OC)ccc(OC)c3CN1CC2.COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)c(OC)c3CN1CC2.COc1ccc2c(c1)CCN1Cc3c(cc(OC)c(OC)c3OC)CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3CC21.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)cc3C[C@@H]21.
What is the InChIKey of (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is GISNBCWSGRCDDB-JEIXEQAKSA-N. The full InChI is InChI=1S/C22H27NO5.2C21H25NO4.2C20H23NO3/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4;1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18;1-23-15-5-6-16-13(9-15)7-8-22-12-17-14(10-18(16)22)11-19(24-2)21(26-4)20(17)25-3;2*1-22-16-4-5-17-13(8-16)6-7-21-12-15-11-20(24-3)19(23-2)10-14(15)9-18(17)21/h9-11,17H,6-8,12H2,1-5H3;5-6,9,11,17H,7-8,10,12H2,1-4H3;5-6,9,11,18H,7-8,10,12H2,1-4H3;2*4-5,8,10-11,18H,6-7,9,12H2,1-3H3/t2*17-;;18-;/m00.0./s1.
What are the key properties of (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 1747.14 g/mol, XLogP of 16.87, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 158268296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).