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

C29H33NO6 — CID 43949028

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

4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (PubChem CID 43949028) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• PubChem CID: 43949028
• Molecular Formula: C29H33NO6
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.23
• IUPAC Name: 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• SMILES: COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)CC1CCCCC1)CC2
• InChI: InChI=1S/C29H33NO6/c1-33-26-15-20-12-13-30(28(31)14-19-8-4-3-5-9-19)23(22(20)16-27(26)34-2)18-35-25-17-29(32)36-24-11-7-6-10-21(24)25/h6-7,10-11,15-17,19,23H,3-5,8-9,12-14,18H2,1-2H3
• InChIKey: REWHFLWDUQSLIN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.29
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 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The IUPAC name of 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (CID 43949028) is 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

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

The canonical SMILES for 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)CC1CCCCC1)CC2.

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

The InChIKey is REWHFLWDUQSLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-33-26-15-20-12-13-30(28(31)14-19-8-4-3-5-9-19)23(22(20)16-27(26)34-2)18-35-25-17-29(32)36-24-11-7-6-10-21(24)25/h6-7,10-11,15-17,19,23H,3-5,8-9,12-14,18H2,1-2H3.

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

4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one has a molecular weight of 491.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 43949028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).