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

C36H33N3O5 — CID 71624648

IUPACmethyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40)
InChIKeyOASBKDULVGLJEP-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.52
Rot. Bonds8

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

methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate (PubChem CID 71624648) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
PubChem CID71624648
Molecular FormulaC36H33N3O5
Molecular Weight587.68 g/mol
Exact Mass587.24
IUPAC Namemethyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40)
InChIKeyOASBKDULVGLJEP-UHFFFAOYSA-N
XLogP6.52
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[(6,7-dimethoxy-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-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The IUPAC name of methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate (CID 71624648) is methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate is COC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1.
What is the InChIKey of methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The InChIKey is OASBKDULVGLJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40).
What are the key properties of methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate?
methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate has a molecular weight of 587.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate is sourced from PubChem (CID 71624648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).