(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol

C40H46N2O8 — CID 42649044

About (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol

(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (PubChem CID 42649044) has the molecular formula C40H46N2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol.

Molecular Properties

• Compound Name: (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
• PubChem CID: 42649044
• Molecular Formula: C40H46N2O8
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.33
• IUPAC Name: (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
• SMILES: COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(Oc3cc4c(cc3OC)-c3c(O)c(OC)cc5c3[C@H](C4)N(C)CC5)c1)N(C)CC2
• InChI: InChI=1S/C40H46N2O8/c1-41-11-9-23-17-30(44-3)31(45-4)20-26(23)28(41)13-22-14-35(48-7)40(49-8)36(15-22)50-33-19-25-16-29-37-24(10-12-42(29)2)18-34(47-6)39(43)38(37)27(25)21-32(33)46-5/h14-15,17-21,28-29,43H,9-13,16H2,1-8H3/t28-,29+/m1/s1
• InChIKey: CVWDGGKCTQPHSX-WDYNHAJCSA-N
• XLogP: 6.76
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

The IUPAC name of (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (CID 42649044) is (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol.

What is the SMILES notation for (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

The canonical SMILES for (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol is COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(Oc3cc4c(cc3OC)-c3c(O)c(OC)cc5c3[C@H](C4)N(C)CC5)c1)N(C)CC2.

What is the InChIKey of (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

The InChIKey is CVWDGGKCTQPHSX-WDYNHAJCSA-N. The full InChI is InChI=1S/C40H46N2O8/c1-41-11-9-23-17-30(44-3)31(45-4)20-26(23)28(41)13-22-14-35(48-7)40(49-8)36(15-22)50-33-19-25-16-29-37-24(10-12-42(29)2)18-34(47-6)39(43)38(37)27(25)21-32(33)46-5/h14-15,17-21,28-29,43H,9-13,16H2,1-8H3/t28-,29+/m1/s1.

What are the key properties of (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol has a molecular weight of 682.81 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol is sourced from PubChem (CID 42649044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).