methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate

C48H57N3O11 — CID 71624767

About methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate

methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 71624767) has the molecular formula C48H57N3O11 and a molecular weight of 851.99 g/mol. Its IUPAC name is methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
• PubChem CID: 71624767
• Molecular Formula: C48H57N3O11
• Molecular Weight: 851.99 g/mol
• Exact Mass: 851.40
• IUPAC Name: methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
• SMILES: COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
• InChI: InChI=1S/C48H57N3O11/c1-54-18-20-57-22-24-59-26-28-61-45-31-39-16-17-51(34-40(39)32-46(45)62-29-27-60-25-23-58-21-19-55-2)33-35-8-10-36(11-9-35)38-12-14-41(48(53)56-3)44(30-38)50-47(52)43-15-13-37-6-4-5-7-42(37)49-43/h4-15,30-32H,16-29,33-34H2,1-3H3,(H,50,52)
• InChIKey: APJIEKPFCVXORR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 145.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.99
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?

The IUPAC name of methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (CID 71624767) is methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.

What is the SMILES notation for methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?

The canonical SMILES for methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.

What is the InChIKey of methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?

The InChIKey is APJIEKPFCVXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N3O11/c1-54-18-20-57-22-24-59-26-28-61-45-31-39-16-17-51(34-40(39)32-46(45)62-29-27-60-25-23-58-21-19-55-2)33-35-8-10-36(11-9-35)38-12-14-41(48(53)56-3)44(30-38)50-47(52)43-15-13-37-6-4-5-7-42(37)49-43/h4-15,30-32H,16-29,33-34H2,1-3H3,(H,50,52).

What are the key properties of methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?

methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 851.99 g/mol, XLogP of 6.62, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 71624767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).