2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide

C20H18N2O4 — CID 71754157

IUPAC2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O4/c1-12(2)21-19(23)16-10-22(20(24)15-6-4-3-5-14(15)16)13-7-8-17-18(9-13)26-11-25-17/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyUZEDRYYABCOQJZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.86
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide (PubChem CID 71754157) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
PubChem CID71754157
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O4/c1-12(2)21-19(23)16-10-22(20(24)15-6-4-3-5-14(15)16)13-7-8-17-18(9-13)26-11-25-17/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyUZEDRYYABCOQJZ-UHFFFAOYSA-N
XLogP2.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 71753689
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-oxo-1-phenylpyridine-3-carboxamide
CID 119099694
2-(1,3-benzodioxol-5-yl)isoindol-1-ol
CID 91378137
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
CID 172667595
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 24610243
2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide
CID 46977353
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide (CID 71754157) is 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide is CC(C)NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The InChIKey is UZEDRYYABCOQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12(2)21-19(23)16-10-22(20(24)15-6-4-3-5-14(15)16)13-7-8-17-18(9-13)26-11-25-17/h3-10,12H,11H2,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 71754157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).