4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide

C23H28N4O6 — CID 139254089

IUPAC4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(-n2nc(C3CCCO3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O6/c1-23(2)12-17-20(18(28)13-23)21(19-5-4-9-33-19)25-26(17)15-7-6-14(11-16(15)27(30)31)22(29)24-8-10-32-3/h6-7,11,19H,4-5,8-10,12-13H2,1-3H3,(H,24,29)
InChIKeyZSCJOJXWHCQFPB-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.16
Rot. Bonds7

About 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide

4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 139254089) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID139254089
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(-n2nc(C3CCCO3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O6/c1-23(2)12-17-20(18(28)13-23)21(19-5-4-9-33-19)25-26(17)15-7-6-14(11-16(15)27(30)31)22(29)24-8-10-32-3/h6-7,11,19H,4-5,8-10,12-13H2,1-3H3,(H,24,29)
InChIKeyZSCJOJXWHCQFPB-UHFFFAOYSA-N
XLogP3.16
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254087
4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
CID 139254101
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 139254104
4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
CID 139212958
N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
CID 139212937
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide
CID 24770784
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55505263
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 139254089) is 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCNC(=O)c1ccc(-n2nc(C3CCCO3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is ZSCJOJXWHCQFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-23(2)12-17-20(18(28)13-23)21(19-5-4-9-33-19)25-26(17)15-7-6-14(11-16(15)27(30)31)22(29)24-8-10-32-3/h6-7,11,19H,4-5,8-10,12-13H2,1-3H3,(H,24,29).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 456.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 139254089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).