(6aS)-8-[4-[[(1S)-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]quinoline

C39H44N2O6 — CID 102402055

About (6aS)-8-[4-[[(1S)-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]quinoline

(6aS)-8-[4-[[(1S)-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]quinoline (PubChem CID 102402055) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is (6aS)-8-[4-[[(1S)-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]quinoline.

Molecular Properties

• Compound Name: (6aS)-8-[4-[[(1S)-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]quinoline
• PubChem CID: 102402055
• Molecular Formula: C39H44N2O6
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.32
• IUPAC Name: (6aS)-8-[4-[[(1S)-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]quinoline
• SMILES: COc1cc(Oc2ccc(C[C@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c2c(c1)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C39H44N2O6/c1-40-14-12-24-17-34(43-4)35(44-5)22-28(24)31(40)16-23-8-10-26(11-9-23)47-33-20-27(42-3)19-30-29(33)21-32-37-25(13-15-41(32)2)18-36(45-6)39(46-7)38(30)37/h8-11,17-20,22,31-32H,12-16,21H2,1-7H3/t31-,32-/m0/s1
• InChIKey: IPKWLEQTARCXTL-ACHIHNKUSA-N
• XLogP: 7.05
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6aS)-8-[4-[[(1S)-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]quinoline?

The IUPAC name of (6aS)-8-[4-[[(1S)-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]quinoline (CID 102402055) is (6aS)-8-[4-[[(1S)-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]quinoline.

What is the SMILES notation for (6aS)-8-[4-[[(1S)-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]quinoline?

The canonical SMILES for (6aS)-8-[4-[[(1S)-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]quinoline is COc1cc(Oc2ccc(C[C@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c2c(c1)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of (6aS)-8-[4-[[(1S)-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]quinoline?

The InChIKey is IPKWLEQTARCXTL-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H44N2O6/c1-40-14-12-24-17-34(43-4)35(44-5)22-28(24)31(40)16-23-8-10-26(11-9-23)47-33-20-27(42-3)19-30-29(33)21-32-37-25(13-15-41(32)2)18-36(45-6)39(46-7)38(30)37/h8-11,17-20,22,31-32H,12-16,21H2,1-7H3/t31-,32-/m0/s1.

What are the key properties of (6aS)-8-[4-[[(1S)-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]quinoline?

(6aS)-8-[4-[[(1S)-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]quinoline has a molecular weight of 636.79 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-8-[4-[[(1S)-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]quinoline is sourced from PubChem (CID 102402055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).