N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C21H20N2O4 — CID 71753689

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O4/c1-13(2)10-23-11-17(15-5-3-4-6-16(15)21(23)25)20(24)22-14-7-8-18-19(9-14)27-12-26-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
InChIKeyIMCRNAGRJVKCOW-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.64
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 71753689) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID71753689
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O4/c1-13(2)10-23-11-17(15-5-3-4-6-16(15)21(23)25)20(24)22-14-7-8-18-19(9-14)27-12-26-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
InChIKeyIMCRNAGRJVKCOW-UHFFFAOYSA-N
XLogP3.64
TPSA69.56 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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 53015565
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 71754157
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
1-acetyl-N-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carboxamide
CID 113213026
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55342979
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
N-(1,3-benzodioxol-5-yl)-2-(3-benzoyl-6-methyl-4-oxoquinolin-1-yl)acetamide
CID 18560084

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 71753689) is N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is CC(C)Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IMCRNAGRJVKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)10-23-11-17(15-5-3-4-6-16(15)21(23)25)20(24)22-14-7-8-18-19(9-14)27-12-26-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).