4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen

C25H24N2O4 — CID 158766887

IUPAC4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C25H22N2O4.H2/c1-26-24(29)17-7-5-16(6-8-17)20-4-2-3-19(27-20)14-23(28)25(11-12-25)18-9-10-21-22(13-18)31-15-30-21;/h2-10,13H,11-12,14-15H2,1H3,(H,26,29);1H
InChIKeyIPJITKSPJXHBFJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.93
Rot. Bonds6

About 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen (PubChem CID 158766887) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
PubChem CID158766887
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C25H22N2O4.H2/c1-26-24(29)17-7-5-16(6-8-17)20-4-2-3-19(27-20)14-23(28)25(11-12-25)18-9-10-21-22(13-18)31-15-30-21;/h2-10,13H,11-12,14-15H2,1H3,(H,26,29);1H
InChIKeyIPJITKSPJXHBFJ-UHFFFAOYSA-N
XLogP3.93
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen with MolForge

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
CID 58347329
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
CID 58346986
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 157428692
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide
CID 58347047
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;molecular hydrogen
CID 159460411
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 58347322
4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid
CID 58347266
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
CID 158549142
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
CID 158648339

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen?
The IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen (CID 158766887) is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen.
What is the SMILES notation for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen?
The canonical SMILES for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen is CNC(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H].
What is the InChIKey of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen?
The InChIKey is IPJITKSPJXHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4.H2/c1-26-24(29)17-7-5-16(6-8-17)20-4-2-3-19(27-20)14-23(28)25(11-12-25)18-9-10-21-22(13-18)31-15-30-21;/h2-10,13H,11-12,14-15H2,1H3,(H,26,29);1H.
What are the key properties of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen?
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen has a molecular weight of 416.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 158766887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).