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

C24H26N4O3 — CID 66952911

IUPAC2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C24H26N4O3/c1-14-22-20(12-24(2,3)13-21(22)29)28(27-14)16-8-9-18(23(25)30)19(11-16)26-15-6-5-7-17(10-15)31-4/h5-11,26H,12-13H2,1-4H3,(H2,25,30)
InChIKeyOISJKVMQOPYVRY-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.19
Rot. Bonds5

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

2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952911) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952911
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C24H26N4O3/c1-14-22-20(12-24(2,3)13-21(22)29)28(27-14)16-8-9-18(23(25)30)19(11-16)26-15-6-5-7-17(10-15)31-4/h5-11,26H,12-13H2,1-4H3,(H2,25,30)
InChIKeyOISJKVMQOPYVRY-UHFFFAOYSA-N
XLogP4.19
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952911) is 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1cccc(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1.
What is the InChIKey of 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is OISJKVMQOPYVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-22-20(12-24(2,3)13-21(22)29)28(27-14)16-8-9-18(23(25)30)19(11-16)26-15-6-5-7-17(10-15)31-4/h5-11,26H,12-13H2,1-4H3,(H2,25,30).
What are the key properties of 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 418.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).