(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone

C35H34N2O7 — CID 162883977

About (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone

(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone (PubChem CID 162883977) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone
• PubChem CID: 162883977
• Molecular Formula: C35H34N2O7
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.24
• IUPAC Name: (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone
• SMILES: COc1cc2c(cc1O)C(C(=O)c1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)=NCC2
• InChI: InChI=1S/C35H34N2O7/c1-41-30-9-4-20(14-27-25-18-28(38)31(42-2)16-22(25)10-12-36-27)15-33(30)44-24-7-5-21(6-8-24)35(40)34-26-19-29(39)32(43-3)17-23(26)11-13-37-34/h4-9,15-19,27,36,38-39H,10-14H2,1-3H3/t27-/m0/s1
• InChIKey: HJKAMHCROYZVKL-MHZLTWQESA-N
• XLogP: 5.57
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone?

The IUPAC name of (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone (CID 162883977) is (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone.

What is the SMILES notation for (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone?

The canonical SMILES for (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone is COc1cc2c(cc1O)C(C(=O)c1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)=NCC2.

What is the InChIKey of (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone?

The InChIKey is HJKAMHCROYZVKL-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34N2O7/c1-41-30-9-4-20(14-27-25-18-28(38)31(42-2)16-22(25)10-12-36-27)15-33(30)44-24-7-5-21(6-8-24)35(40)34-26-19-29(39)32(43-3)17-23(26)11-13-37-34/h4-9,15-19,27,36,38-39H,10-14H2,1-3H3/t27-/m0/s1.

What are the key properties of (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone?

(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone has a molecular weight of 594.66 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone is sourced from PubChem (CID 162883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).