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

C39H44N2O8 — CID 10484580

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

(6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol (PubChem CID 10484580) has the molecular formula C39H44N2O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol.

Molecular Properties

• Compound Name: (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
• PubChem CID: 10484580
• Molecular Formula: C39H44N2O8
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.31
• IUPAC Name: (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
• SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
• InChI: InChI=1S/C39H44N2O8/c1-40-14-12-22-17-31(44-3)30(42)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1
• InChIKey: NSUCANVLELVCPO-VMPREFPWSA-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)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol?

The IUPAC name of (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol (CID 10484580) is (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol.

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

The canonical SMILES for (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol is COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2.

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

The InChIKey is NSUCANVLELVCPO-VMPREFPWSA-N. The full InChI is InChI=1S/C39H44N2O8/c1-40-14-12-22-17-31(44-3)30(42)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1.

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

(6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-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 (6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol is sourced from PubChem (CID 10484580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).