11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

C36H38N2O6 — CID 163011177

About 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 163011177) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

• Compound Name: 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
• PubChem CID: 163011177
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
• SMILES: COc1cc2c(cc1O)CCN(C)C2Cc1ccc(OC2=CC3(C=CC2=O)CC2c4c(cc(OC)c(O)c43)CCN2C)cc1
• InChI: InChI=1S/C36H38N2O6/c1-37-13-10-22-16-29(40)30(42-3)18-25(22)26(37)15-21-5-7-24(8-6-21)44-32-20-36(12-9-28(32)39)19-27-33-23(11-14-38(27)2)17-31(43-4)35(41)34(33)36/h5-9,12,16-18,20,26-27,40-41H,10-11,13-15,19H2,1-4H3
• InChIKey: KAWJHXVSUTWQMX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one?

The IUPAC name of 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one (CID 163011177) is 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one.

What is the SMILES notation for 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one?

The canonical SMILES for 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one is COc1cc2c(cc1O)CCN(C)C2Cc1ccc(OC2=CC3(C=CC2=O)CC2c4c(cc(OC)c(O)c43)CCN2C)cc1.

What is the InChIKey of 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one?

The InChIKey is KAWJHXVSUTWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-37-13-10-22-16-29(40)30(42-3)18-25(22)26(37)15-21-5-7-24(8-6-21)44-32-20-36(12-9-28(32)39)19-27-33-23(11-14-38(27)2)17-31(43-4)35(41)34(33)36/h5-9,12,16-18,20,26-27,40-41H,10-11,13-15,19H2,1-4H3.

What are the key properties of 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one?

11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 594.71 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 163011177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).