methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate

C27H20N2O4 — CID 68722321

IUPACmethyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(=O)[nH]ccc3c2)c(C)c(-c2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C27H20N2O4/c1-15-23(16-3-5-21-18(11-16)7-9-28-25(21)30)13-20(27(32)33-2)14-24(15)17-4-6-22-19(12-17)8-10-29-26(22)31/h3-14H,1-2H3,(H,28,30)(H,29,31)
InChIKeyJCSLAOKHTRHQQT-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.80
Rot. Bonds3

About methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate

methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate (PubChem CID 68722321) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate
PubChem CID68722321
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Namemethyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(=O)[nH]ccc3c2)c(C)c(-c2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C27H20N2O4/c1-15-23(16-3-5-21-18(11-16)7-9-28-25(21)30)13-20(27(32)33-2)14-24(15)17-4-6-22-19(12-17)8-10-29-26(22)31/h3-14H,1-2H3,(H,28,30)(H,29,31)
InChIKeyJCSLAOKHTRHQQT-UHFFFAOYSA-N
XLogP4.80
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate
CID 142426828
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
1-oxo-2H-isoquinoline-6-carboxamide
CID 22175306
methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508
6-[2-(2-methoxyethoxy)ethoxy]-2H-isoquinolin-1-one
CID 18452922
methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133092802
6-methylsulfonyl-2H-isoquinolin-1-one
CID 42609186
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 2-fluoro-5-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218107
(1-oxo-2H-isoquinolin-6-yl)boronic acid
CID 77230319
6-(dimethylamino)-2H-isoquinolin-1-one
CID 57424142
6-(aminomethyl)-2H-isoquinolin-1-one
CID 97289952

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate?
The IUPAC name of methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate (CID 68722321) is methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate.
What is the SMILES notation for methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate?
The canonical SMILES for methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate is COC(=O)c1cc(-c2ccc3c(=O)[nH]ccc3c2)c(C)c(-c2ccc3c(=O)[nH]ccc3c2)c1.
What is the InChIKey of methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate?
The InChIKey is JCSLAOKHTRHQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-15-23(16-3-5-21-18(11-16)7-9-28-25(21)30)13-20(27(32)33-2)14-24(15)17-4-6-22-19(12-17)8-10-29-26(22)31/h3-14H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate?
methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate has a molecular weight of 436.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate is sourced from PubChem (CID 68722321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).