4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide

C30H31N4O2+ — CID 171537599

IUPAC4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide
SMILESC=C=[N+]1CCC(NC(=O)c2ccc(-c3cccc(Oc4ccc5c(C)nn(C)c5c4)c3)cc2C)CC1
InChIInChI=1S/C30H30N4O2/c1-5-34-15-13-24(14-16-34)31-30(35)27-11-9-23(17-20(27)2)22-7-6-8-25(18-22)36-26-10-12-28-21(3)32-33(4)29(28)19-26/h6-12,17-19,24H,1,13-16H2,2-4H3/p+1
InChIKeyKONPMNUVQVBDFQ-UHFFFAOYSA-O
MW479.60 g/mol
LogP5.41
Rot. Bonds5

About 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide

4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide (PubChem CID 171537599) has the molecular formula C30H31N4O2+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide
PubChem CID171537599
Molecular FormulaC30H31N4O2+
Molecular Weight479.60 g/mol
Exact Mass479.24
IUPAC Name4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide
SMILESC=C=[N+]1CCC(NC(=O)c2ccc(-c3cccc(Oc4ccc5c(C)nn(C)c5c4)c3)cc2C)CC1
InChIInChI=1S/C30H30N4O2/c1-5-34-15-13-24(14-16-34)31-30(35)27-11-9-23(17-20(27)2)22-7-6-8-25(18-22)36-26-10-12-28-21(3)32-33(4)29(28)19-26/h6-12,17-19,24H,1,13-16H2,2-4H3/p+1
InChIKeyKONPMNUVQVBDFQ-UHFFFAOYSA-O
XLogP5.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(azetidin-3-yl)-4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-2-methylbenzamide
CID 171537623
N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide
CID 171537576
1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
CID 171537401
4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen
CID 171537751
1-[4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylphenyl]ethanone
CID 171537760
N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537575
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537403
4-[4-(1,3-dimethylpyrazolo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-2-ethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 171537621
N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-methylsulfonylimidazo[1,2-b]pyridazin-7-yl]-2-methylbenzamide
CID 66692118
N-[3-(dimethylamino)cyclobutyl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-ethyl-6-fluorobenzamide
CID 171537653
N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
CID 59190510
4-[4-(1,3-dimethylpyrazolo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-2-ethyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537632

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide?
The IUPAC name of 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide (CID 171537599) is 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide?
The canonical SMILES for 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide is C=C=[N+]1CCC(NC(=O)c2ccc(-c3cccc(Oc4ccc5c(C)nn(C)c5c4)c3)cc2C)CC1.
What is the InChIKey of 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide?
The InChIKey is KONPMNUVQVBDFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30N4O2/c1-5-34-15-13-24(14-16-34)31-30(35)27-11-9-23(17-20(27)2)22-7-6-8-25(18-22)36-26-10-12-28-21(3)32-33(4)29(28)19-26/h6-12,17-19,24H,1,13-16H2,2-4H3/p+1.
What are the key properties of 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide?
4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide has a molecular weight of 479.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide is sourced from PubChem (CID 171537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).