6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

C37H40N2O5 — CID 162996019

About 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 162996019) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 162996019
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(Oc2ccc(CC3c4cc(OC)c(OC)cc4CCN3C)cc2)c1
• InChI: InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3
• InChIKey: WCRGITKUZAHUSZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 61.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 162996019) is 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(Oc2ccc(CC3c4cc(OC)c(OC)cc4CCN3C)cc2)c1.

What is the InChIKey of 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is WCRGITKUZAHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3.

What are the key properties of 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?

6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 592.74 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162996019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).