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

C34H34N4O6 — CID 25223298

IUPACmethyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1
InChIInChI=1S/C34H34N4O6/c1-42-30-18-23-13-16-38(21-26(23)19-31(30)43-2)15-12-22-6-9-27(10-7-22)36-32(39)24-8-11-28(34(41)44-3)29(17-24)37-33(40)25-5-4-14-35-20-25/h4-11,14,17-20H,12-13,15-16,21H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyPLGXAYFAOKJBKP-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.99
Rot. Bonds10

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

methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate (PubChem CID 25223298) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate
PubChem CID25223298
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Namemethyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1
InChIInChI=1S/C34H34N4O6/c1-42-30-18-23-13-16-38(21-26(23)19-31(30)43-2)15-12-22-6-9-27(10-7-22)36-32(39)24-8-11-28(34(41)44-3)29(17-24)37-33(40)25-5-4-14-35-20-25/h4-11,14,17-20H,12-13,15-16,21H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyPLGXAYFAOKJBKP-UHFFFAOYSA-N
XLogP4.99
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate (CID 25223298) is methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1.
What is the InChIKey of methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate?
The InChIKey is PLGXAYFAOKJBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-42-30-18-23-13-16-38(21-26(23)19-31(30)43-2)15-12-22-6-9-27(10-7-22)36-32(39)24-8-11-28(34(41)44-3)29(17-24)37-33(40)25-5-4-14-35-20-25/h4-11,14,17-20H,12-13,15-16,21H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate?
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate has a molecular weight of 594.67 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 25223298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).