2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide

C23H20N4O3 — CID 2168901

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCc1c(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cnn1C
InChIInChI=1S/C23H20N4O3/c1-14-16(12-25-27(14)2)11-24-23(28)18-10-20(26-19-6-4-3-5-17(18)19)15-7-8-21-22(9-15)30-13-29-21/h3-10,12H,11,13H2,1-2H3,(H,24,28)
InChIKeyYMABLJOEAQJIOR-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.60
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide (PubChem CID 2168901) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
PubChem CID2168901
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCc1c(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cnn1C
InChIInChI=1S/C23H20N4O3/c1-14-16(12-25-27(14)2)11-24-23(28)18-10-20(26-19-6-4-3-5-17(18)19)15-7-8-21-22(9-15)30-13-29-21/h3-10,12H,11,13H2,1-2H3,(H,24,28)
InChIKeyYMABLJOEAQJIOR-UHFFFAOYSA-N
XLogP3.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide (CID 2168901) is 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide is Cc1c(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cnn1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The InChIKey is YMABLJOEAQJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-16(12-25-27(14)2)11-24-23(28)18-10-20(26-19-6-4-3-5-17(18)19)15-7-8-21-22(9-15)30-13-29-21/h3-10,12H,11,13H2,1-2H3,(H,24,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 2168901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).