4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

C30H29NO7 — CID 43949064

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

4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (PubChem CID 43949064) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• PubChem CID: 43949064
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• SMILES: COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)C(C)Oc1ccccc1)CC2
• InChI: InChI=1S/C30H29NO7/c1-19(37-21-9-5-4-6-10-21)30(33)31-14-13-20-15-27(34-2)28(35-3)16-23(20)24(31)18-36-26-17-29(32)38-25-12-8-7-11-22(25)26/h4-12,15-17,19,24H,13-14,18H2,1-3H3
• InChIKey: LTGBSWXOIPOORB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (CID 43949064) is 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

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

The canonical SMILES for 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)C(C)Oc1ccccc1)CC2.

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

The InChIKey is LTGBSWXOIPOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-19(37-21-9-5-4-6-10-21)30(33)31-14-13-20-15-27(34-2)28(35-3)16-23(20)24(31)18-36-26-17-29(32)38-25-12-8-7-11-22(25)26/h4-12,15-17,19,24H,13-14,18H2,1-3H3.

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

4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one has a molecular weight of 515.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 43949064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).