7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one

C31H33NO5 — CID 155529325

About 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one

7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155529325) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
• PubChem CID: 155529325
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(COc3ccc4c(C)c(C)c(=O)oc4c3)cc1)CC2
• InChI: InChI=1S/C31H33NO5/c1-20-21(2)31(33)37-28-17-26(9-10-27(20)28)36-19-23-7-5-22(6-8-23)11-13-32-14-12-24-15-29(34-3)30(35-4)16-25(24)18-32/h5-10,15-17H,11-14,18-19H2,1-4H3
• InChIKey: BGWAMHCZOJDHAY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 61.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?

The IUPAC name of 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one (CID 155529325) is 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one.

What is the SMILES notation for 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?

The canonical SMILES for 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one is COc1cc2c(cc1OC)CN(CCc1ccc(COc3ccc4c(C)c(C)c(=O)oc4c3)cc1)CC2.

What is the InChIKey of 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?

The InChIKey is BGWAMHCZOJDHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-20-21(2)31(33)37-28-17-26(9-10-27(20)28)36-19-23-7-5-22(6-8-23)11-13-32-14-12-24-15-29(34-3)30(35-4)16-25(24)18-32/h5-10,15-17H,11-14,18-19H2,1-4H3.

What are the key properties of 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?

7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 499.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).