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

C39H44N2O8 — CID 102274107

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

(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (PubChem CID 102274107) has the molecular formula C39H44N2O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol.

Molecular Properties

• Compound Name: (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
• PubChem CID: 102274107
• Molecular Formula: C39H44N2O8
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.31
• IUPAC Name: (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
• SMILES: COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1O
• InChI: InChI=1S/C39H44N2O8/c1-40-10-8-21-14-32(45-4)33(46-5)18-25(21)27(40)13-24-17-31(44-3)29(42)20-30(24)49-35-16-23-12-28-37-22(9-11-41(28)2)15-36(48-7)39(43)38(37)26(23)19-34(35)47-6/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1
• InChIKey: BGMLTQAUEBQTJI-NSOVKSMOSA-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 (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

The IUPAC name of (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (CID 102274107) is (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-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-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol?

The canonical SMILES for (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol is COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1O.

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

The InChIKey is BGMLTQAUEBQTJI-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H44N2O8/c1-40-10-8-21-14-32(45-4)33(46-5)18-25(21)27(40)13-24-17-31(44-3)29(42)20-30(24)49-35-16-23-12-28-37-22(9-11-41(28)2)15-36(48-7)39(43)38(37)26(23)19-34(35)47-6/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1.

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

(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-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 (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol is sourced from PubChem (CID 102274107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).