(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol

C21H25NO4 — CID 71109992

IUPAC(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
SMILESCOc1cc2c(c(OC)c1)CN1[C@H](C)Cc3cc(OC)c(O)cc3[C@@H]1C2
InChIInChI=1S/C21H25NO4/c1-12-5-13-8-21(26-4)19(23)10-16(13)18-7-14-6-15(24-2)9-20(25-3)17(14)11-22(12)18/h6,8-10,12,18,23H,5,7,11H2,1-4H3/t12-,18+/m1/s1
InChIKeyROGOILZSVPXLBE-XIKOKIGWSA-N
MW355.43 g/mol
LogP3.46
Rot. Bonds3

About (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol

(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol (PubChem CID 71109992) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol.

Molecular Properties

Compound Name(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
PubChem CID71109992
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
SMILESCOc1cc2c(c(OC)c1)CN1[C@H](C)Cc3cc(OC)c(O)cc3[C@@H]1C2
InChIInChI=1S/C21H25NO4/c1-12-5-13-8-21(26-4)19(23)10-16(13)18-7-14-6-15(24-2)9-20(25-3)17(14)11-22(12)18/h6,8-10,12,18,23H,5,7,11H2,1-4H3/t12-,18+/m1/s1
InChIKeyROGOILZSVPXLBE-XIKOKIGWSA-N
XLogP3.46
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol?
The IUPAC name of (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol (CID 71109992) is (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol.
What is the SMILES notation for (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol?
The canonical SMILES for (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol is COc1cc2c(c(OC)c1)CN1[C@H](C)Cc3cc(OC)c(O)cc3[C@@H]1C2.
What is the InChIKey of (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol?
The InChIKey is ROGOILZSVPXLBE-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12-5-13-8-21(26-4)19(23)10-16(13)18-7-14-6-15(24-2)9-20(25-3)17(14)11-22(12)18/h6,8-10,12,18,23H,5,7,11H2,1-4H3/t12-,18+/m1/s1.
What are the key properties of (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol?
(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol has a molecular weight of 355.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol is sourced from PubChem (CID 71109992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).