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

C44H48N4O9 — CID 54587433

IUPACmethyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIInChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
InChIKeyWWDLQJMCKHQUJJ-UHFFFAOYSA-N
MW776.89 g/mol
LogP6.19
Rot. Bonds19

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

methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate (PubChem CID 54587433) has the molecular formula C44H48N4O9 and a molecular weight of 776.89 g/mol. Its IUPAC name is methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate
PubChem CID54587433
Molecular FormulaC44H48N4O9
Molecular Weight776.89 g/mol
Exact Mass776.34
IUPAC Namemethyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIInChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
InChIKeyWWDLQJMCKHQUJJ-UHFFFAOYSA-N
XLogP6.19
TPSA146.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.89
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate?
The IUPAC name of methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate (CID 54587433) is methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.
What is the InChIKey of methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate?
The InChIKey is WWDLQJMCKHQUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50).
What are the key properties of methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate?
methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate has a molecular weight of 776.89 g/mol, XLogP of 6.19, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate is sourced from PubChem (CID 54587433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).