[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate

C39H46BrFN2O8 — CID 166354089

About [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate

[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 166354089) has the molecular formula C39H46BrFN2O8 and a molecular weight of 769.70 g/mol. Its IUPAC name is [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate
• PubChem CID: 166354089
• Molecular Formula: C39H46BrFN2O8
• Molecular Weight: 769.70 g/mol
• Exact Mass: 768.24
• IUPAC Name: [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate
• SMILES: CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)COC(=O)C2CCCN(C(=O)c3ccc(Br)c(F)c3)C2)cc1OCC
• InChI: InChI=1S/C39H46BrFN2O8/c1-5-47-33-14-11-25(19-34(33)48-6-2)18-32-29-22-36(50-8-4)35(49-7-3)21-26(29)15-17-43(32)37(44)24-51-39(46)28-10-9-16-42(23-28)38(45)27-12-13-30(40)31(41)20-27/h11-14,19-22,28,32H,5-10,15-18,23-24H2,1-4H3
• InChIKey: JZAMVHGYFSYHDI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.70
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate?

The IUPAC name of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate (CID 166354089) is [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate.

What is the SMILES notation for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate?

The canonical SMILES for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)COC(=O)C2CCCN(C(=O)c3ccc(Br)c(F)c3)C2)cc1OCC.

What is the InChIKey of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate?

The InChIKey is JZAMVHGYFSYHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BrFN2O8/c1-5-47-33-14-11-25(19-34(33)48-6-2)18-32-29-22-36(50-8-4)35(49-7-3)21-26(29)15-17-43(32)37(44)24-51-39(46)28-10-9-16-42(23-28)38(45)27-12-13-30(40)31(41)20-27/h11-14,19-22,28,32H,5-10,15-18,23-24H2,1-4H3.

What are the key properties of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate?

[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 769.70 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 166354089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).