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

C43H47N3O8 — CID 71624435

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

methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 71624435) has the molecular formula C43H47N3O8 and a molecular weight of 733.86 g/mol. Its IUPAC name is methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
• PubChem CID: 71624435
• Molecular Formula: C43H47N3O8
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.34
• IUPAC Name: methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
• SMILES: COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
• InChI: InChI=1S/C43H47N3O8/c1-49-20-21-52-22-23-53-24-25-54-41-28-35-29-46(19-17-34(35)27-40(41)50-2)18-16-30-8-10-31(11-9-30)33-12-14-36(43(48)51-3)39(26-33)45-42(47)38-15-13-32-6-4-5-7-37(32)44-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,47)
• InChIKey: JFTHETYASCLEPQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (CID 71624435) is methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.

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

The canonical SMILES for methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2.

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

The InChIKey is JFTHETYASCLEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O8/c1-49-20-21-52-22-23-53-24-25-54-41-28-35-29-46(19-17-34(35)27-40(41)50-2)18-16-30-8-10-31(11-9-30)33-12-14-36(43(48)51-3)39(26-33)45-42(47)38-15-13-32-6-4-5-7-37(32)44-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,47).

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

methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 733.86 g/mol, XLogP of 6.61, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 71624435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).