N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C25H27N3O3 — CID 46364433

IUPACN-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H27N3O3/c1-16-23-20(13-25(2,3)14-21(23)29)28(27-16)19-11-9-17(10-12-19)24(30)26-15-18-7-5-6-8-22(18)31-4/h5-12H,13-15H2,1-4H3,(H,26,30)
InChIKeyDIKKWGBVTAVFLG-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.27
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 46364433) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID46364433
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H27N3O3/c1-16-23-20(13-25(2,3)14-21(23)29)28(27-16)19-11-9-17(10-12-19)24(30)26-15-18-7-5-6-8-22(18)31-4/h5-12H,13-15H2,1-4H3,(H,26,30)
InChIKeyDIKKWGBVTAVFLG-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 46364433) is N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1ccccc1CNC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is DIKKWGBVTAVFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-23-20(13-25(2,3)14-21(23)29)28(27-16)19-11-9-17(10-12-19)24(30)26-15-18-7-5-6-8-22(18)31-4/h5-12H,13-15H2,1-4H3,(H,26,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 46364433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).