ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate

C36H46N2O6 — CID 122184315

About ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate

ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate (PubChem CID 122184315) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate
• PubChem CID: 122184315
• Molecular Formula: C36H46N2O6
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.34
• IUPAC Name: ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate
• SMILES: CCOC(=O)CCCCCCOc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C36H46N2O6/c1-4-43-36(40)14-10-5-6-11-21-44-30-16-17-31-29(24-30)19-20-38(26-35(39)37-25-27-12-8-7-9-13-27)32(31)22-28-15-18-33(41-2)34(23-28)42-3/h7-9,12-13,15-18,23-24,32H,4-6,10-11,14,19-22,25-26H2,1-3H3,(H,37,39)
• InChIKey: NEUPPLFOBVIXPQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate?

The IUPAC name of ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate (CID 122184315) is ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate.

What is the SMILES notation for ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate?

The canonical SMILES for ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate is CCOC(=O)CCCCCCOc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate?

The InChIKey is NEUPPLFOBVIXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-4-43-36(40)14-10-5-6-11-21-44-30-16-17-31-29(24-30)19-20-38(26-35(39)37-25-27-12-8-7-9-13-27)32(31)22-28-15-18-33(41-2)34(23-28)42-3/h7-9,12-13,15-18,23-24,32H,4-6,10-11,14,19-22,25-26H2,1-3H3,(H,37,39).

What are the key properties of ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate?

ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate has a molecular weight of 602.77 g/mol, XLogP of 6.05, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate is sourced from PubChem (CID 122184315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).