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

C21H20N2O4 — CID 6620674

IUPACmethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H20N2O4/c1-13-8-9-15(10-14(13)2)23-12-18(20(25)22-11-19(24)27-3)16-6-4-5-7-17(16)21(23)26/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyKQURCTZXNQQUDY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.51
Rot. Bonds4

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

methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate (PubChem CID 6620674) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate
PubChem CID6620674
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H20N2O4/c1-13-8-9-15(10-14(13)2)23-12-18(20(25)22-11-19(24)27-3)16-6-4-5-7-17(16)21(23)26/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyKQURCTZXNQQUDY-UHFFFAOYSA-N
XLogP2.51
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.51
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]acetate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate (CID 6620674) is methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate is COC(=O)CNC(=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]acetate?
The InChIKey is KQURCTZXNQQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-8-9-15(10-14(13)2)23-12-18(20(25)22-11-19(24)27-3)16-6-4-5-7-17(16)21(23)26/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate?
methyl 2-[[2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carbonyl]amino]acetate has a molecular weight of 364.40 g/mol, XLogP of 2.51, 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]acetate is sourced from PubChem (CID 6620674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).