methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate

C26H22N2O4 — CID 4571840

IUPACmethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N2O4/c1-16-12-13-18(14-17(16)2)28-15-22(19-8-4-5-9-20(19)25(28)30)24(29)27-23-11-7-6-10-21(23)26(31)32-3/h4-15H,1-3H3,(H,27,29)
InChIKeyJEHYFTCANSFZOE-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.65
Rot. Bonds4

About methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate

methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 4571840) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
PubChem CID4571840
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N2O4/c1-16-12-13-18(14-17(16)2)28-15-22(19-8-4-5-9-20(19)25(28)30)24(29)27-23-11-7-6-10-21(23)26(31)32-3/h4-15H,1-3H3,(H,27,29)
InChIKeyJEHYFTCANSFZOE-UHFFFAOYSA-N
XLogP4.65
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate (CID 4571840) is methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is JEHYFTCANSFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-12-13-18(14-17(16)2)28-15-22(19-8-4-5-9-20(19)25(28)30)24(29)27-23-11-7-6-10-21(23)26(31)32-3/h4-15H,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 426.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 4571840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).