8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

C39H44N2O8 — CID 85237477

About 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol (PubChem CID 85237477) has the molecular formula C39H44N2O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol.

Molecular Properties

• Compound Name: 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
• PubChem CID: 85237477
• Molecular Formula: C39H44N2O8
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.31
• IUPAC Name: 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
• SMILES: COc1cc2c(c(Oc3ccc(CC4c5cc(OC)c(OC)c(O)c5CCN4C)cc3)c1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C
• InChI: InChI=1S/C39H44N2O8/c1-40-15-13-24-25(19-32(46-5)39(48-7)35(24)42)28(40)16-21-8-10-23(11-9-21)49-37-27-18-29-33-22(12-14-41(29)2)17-31(45-4)38(47-6)34(33)26(27)20-30(44-3)36(37)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3
• InChIKey: OCQIGPWTTUGDSS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol?

The IUPAC name of 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol (CID 85237477) is 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol.

What is the SMILES notation for 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol?

The canonical SMILES for 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol is COc1cc2c(c(Oc3ccc(CC4c5cc(OC)c(OC)c(O)c5CCN4C)cc3)c1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C.

What is the InChIKey of 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol?

The InChIKey is OCQIGPWTTUGDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O8/c1-40-15-13-24-25(19-32(46-5)39(48-7)35(24)42)28(40)16-21-8-10-23(11-9-21)49-37-27-18-29-33-22(12-14-41(29)2)17-31(45-4)38(47-6)34(33)26(27)20-30(44-3)36(37)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3.

What are the key properties of 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol?

8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol has a molecular weight of 668.79 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol is sourced from PubChem (CID 85237477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).