2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C28H35N5O4 — CID 11854687

IUPAC2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C
InChIInChI=1S/C28H35N5O4/c1-17-26-22(15-28(2,3)16-23(26)34)33(31-17)19-8-9-20(27(29)35)21(14-19)30-18-7-10-24(36-6)25(13-18)37-12-11-32(4)5/h7-10,13-14,30H,11-12,15-16H2,1-6H3,(H2,29,35)
InChIKeyZSIBEZDJTLTAPO-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.13
Rot. Bonds9

About 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 11854687) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID11854687
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C
InChIInChI=1S/C28H35N5O4/c1-17-26-22(15-28(2,3)16-23(26)34)33(31-17)19-8-9-20(27(29)35)21(14-19)30-18-7-10-24(36-6)25(13-18)37-12-11-32(4)5/h7-10,13-14,30H,11-12,15-16H2,1-6H3,(H2,29,35)
InChIKeyZSIBEZDJTLTAPO-UHFFFAOYSA-N
XLogP4.13
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,4,5-Trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
CID 11856298
2-(Furan-2-ylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 44190740
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728492
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728493
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728494
2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728495
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 25094077
2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728496
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethyl-1-pyrazolyl)benzamide
CID 2353955
3-(4-Tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 57398518
2-(4-Aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 46238419
2-[3-(2-Dimethylamino-ethoxy)-4-methoxy-phenylamino]-4-(6,6-dimethyl-4-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-benzamide
CID 11854439

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 11854687) is 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1ccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OCCN(C)C.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is ZSIBEZDJTLTAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-17-26-22(15-28(2,3)16-23(26)34)33(31-17)19-8-9-20(27(29)35)21(14-19)30-18-7-10-24(36-6)25(13-18)37-12-11-32(4)5/h7-10,13-14,30H,11-12,15-16H2,1-6H3,(H2,29,35).
What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 505.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 11854687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).