2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid

C39H37NO11 — CID 6451810

About 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid

2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid (PubChem CID 6451810) has the molecular formula C39H37NO11 and a molecular weight of 695.72 g/mol. Its IUPAC name is 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid
• PubChem CID: 6451810
• Molecular Formula: C39H37NO11
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.24
• IUPAC Name: 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2cc(OCC(=O)O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC
• InChI: InChI=1S/C39H37NO11/c1-45-30-11-10-23(15-32(30)46-2)14-28-27-19-34(48-4)33(47-3)16-25(27)12-13-40(28)37(42)21-49-26-17-35(50-22-38(43)44)39-29(41)20-31(51-36(39)18-26)24-8-6-5-7-9-24/h5-11,15-20,28H,12-14,21-22H2,1-4H3,(H,43,44)
• InChIKey: CYCGZJXFNRFJEP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 143.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid?

The IUPAC name of 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid (CID 6451810) is 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid?

The canonical SMILES for 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2cc(OCC(=O)O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC.

What is the InChIKey of 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid?

The InChIKey is CYCGZJXFNRFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO11/c1-45-30-11-10-23(15-32(30)46-2)14-28-27-19-34(48-4)33(47-3)16-25(27)12-13-40(28)37(42)21-49-26-17-35(50-22-38(43)44)39-29(41)20-31(51-36(39)18-26)24-8-6-5-7-9-24/h5-11,15-20,28H,12-14,21-22H2,1-4H3,(H,43,44).

What are the key properties of 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid?

2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid has a molecular weight of 695.72 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid is sourced from PubChem (CID 6451810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).