methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

C20H18N2O6 — CID 3427790

IUPACmethyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2c(OC)cccc2OC)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O6/c1-26-15-9-6-10-16(27-2)17(15)18(23)21-22-11-14(20(25)28-3)12-7-4-5-8-13(12)19(22)24/h4-11H,1-3H3,(H,21,23)
InChIKeyKICBSZLAUDAOQF-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 3427790) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID3427790
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2c(OC)cccc2OC)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O6/c1-26-15-9-6-10-16(27-2)17(15)18(23)21-22-11-14(20(25)28-3)12-7-4-5-8-13(12)19(22)24/h4-11H,1-3H3,(H,21,23)
InChIKeyKICBSZLAUDAOQF-UHFFFAOYSA-N
XLogP2.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (CID 3427790) is methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)c2c(OC)cccc2OC)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is KICBSZLAUDAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-15-9-6-10-16(27-2)17(15)18(23)21-22-11-14(20(25)28-3)12-7-4-5-8-13(12)19(22)24/h4-11H,1-3H3,(H,21,23).
What are the key properties of methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 3427790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).