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

C19H16N2O4 — CID 52905404

IUPACmethyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O4/c1-21-11-16(14-5-3-4-6-15(14)18(21)23)17(22)20-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,20,22)
InChIKeyQJCKSTTYTCSITQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.58
Rot. Bonds3

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

methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate (PubChem CID 52905404) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
PubChem CID52905404
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O4/c1-21-11-16(14-5-3-4-6-15(14)18(21)23)17(22)20-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,20,22)
InChIKeyQJCKSTTYTCSITQ-UHFFFAOYSA-N
XLogP2.58
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate (CID 52905404) is methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate?
The InChIKey is QJCKSTTYTCSITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-21-11-16(14-5-3-4-6-15(14)18(21)23)17(22)20-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,20,22).
What are the key properties of methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate?
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 52905404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).