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

C42H45N3O8 — CID 71624650

IUPACmethyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIInChI=1S/C42H45N3O8/c1-48-17-18-51-19-20-52-21-22-53-40-25-32-14-16-45(28-35(32)26-39(40)49-2)27-29-6-8-30(9-7-29)31-10-12-36(42(47)50-3)38(24-31)44-41(46)34-11-13-37-33(23-34)5-4-15-43-37/h4-13,15,23-26H,14,16-22,27-28H2,1-3H3,(H,44,46)
InChIKeyAJXVQXUPENYTDG-UHFFFAOYSA-N
MW719.83 g/mol
LogP6.57
Rot. Bonds17

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

methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate (PubChem CID 71624650) has the molecular formula C42H45N3O8 and a molecular weight of 719.83 g/mol. Its IUPAC name is methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
PubChem CID71624650
Molecular FormulaC42H45N3O8
Molecular Weight719.83 g/mol
Exact Mass719.32
IUPAC Namemethyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIInChI=1S/C42H45N3O8/c1-48-17-18-51-19-20-52-21-22-53-40-25-32-14-16-45(28-35(32)26-39(40)49-2)27-29-6-8-30(9-7-29)31-10-12-36(42(47)50-3)38(24-31)44-41(46)34-11-13-37-33(23-34)5-4-15-43-37/h4-13,15,23-26H,14,16-22,27-28H2,1-3H3,(H,44,46)
InChIKeyAJXVQXUPENYTDG-UHFFFAOYSA-N
XLogP6.57
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The IUPAC name of methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate (CID 71624650) is methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.
What is the InChIKey of methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The InChIKey is AJXVQXUPENYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O8/c1-48-17-18-51-19-20-52-21-22-53-40-25-32-14-16-45(28-35(32)26-39(40)49-2)27-29-6-8-30(9-7-29)31-10-12-36(42(47)50-3)38(24-31)44-41(46)34-11-13-37-33(23-34)5-4-15-43-37/h4-13,15,23-26H,14,16-22,27-28H2,1-3H3,(H,44,46).
What are the key properties of methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate has a molecular weight of 719.83 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate is sourced from PubChem (CID 71624650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).