methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate

C21H20N2O4 — CID 71946796

IUPACmethyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-13(2)23-12-18(16-6-4-5-7-17(16)20(23)25)19(24)22-15-10-8-14(9-11-15)21(26)27-3/h4-13H,1-3H3,(H,22,24)
InChIKeyLJCQTELFMVRLAY-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate

methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate (PubChem CID 71946796) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate
PubChem CID71946796
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-13(2)23-12-18(16-6-4-5-7-17(16)20(23)25)19(24)22-15-10-8-14(9-11-15)21(26)27-3/h4-13H,1-3H3,(H,22,24)
InChIKeyLJCQTELFMVRLAY-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
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methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
methyl 4-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54679619
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
propan-2-yl 4-(1H-indole-3-carbonylamino)benzoate
CID 39964134
methyl 4-[(2-pyrazol-1-ylbenzoyl)amino]benzoate
CID 86991803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate (CID 71946796) is methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate?
The InChIKey is LJCQTELFMVRLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)23-12-18(16-6-4-5-7-17(16)20(23)25)19(24)22-15-10-8-14(9-11-15)21(26)27-3/h4-13H,1-3H3,(H,22,24).
What are the key properties of methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate?
methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 71946796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).