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

C37H40N2O6 — CID 163017515

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

2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 163017515) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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: 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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: 163017515
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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)C(Cc1ccc(OC3=CC4(C=CC3=O)CC3c5c(cc(OC)c(OC)c54)CCN3C)cc1)N(C)CC2
• InChI: InChI=1S/C37H40N2O6/c1-38-14-11-23-17-31(42-3)30(41)19-26(23)27(38)16-22-6-8-25(9-7-22)45-33-21-37(13-10-29(33)40)20-28-34-24(12-15-39(28)2)18-32(43-4)36(44-5)35(34)37/h6-10,13,17-19,21,27-28,41H,11-12,14-16,20H2,1-5H3
• InChIKey: KJCQZBUNNXWJCE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one (CID 163017515) is 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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)C(Cc1ccc(OC3=CC4(C=CC3=O)CC3c5c(cc(OC)c(OC)c54)CCN3C)cc1)N(C)CC2.

What is the InChIKey of 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 KJCQZBUNNXWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-38-14-11-23-17-31(42-3)30(41)19-26(23)27(38)16-22-6-8-25(9-7-22)45-33-21-37(13-10-29(33)40)20-28-34-24(12-15-39(28)2)18-32(43-4)36(44-5)35(34)37/h6-10,13,17-19,21,27-28,41H,11-12,14-16,20H2,1-5H3.

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

2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 608.74 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-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 163017515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).