4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane

C30H44N4O4 — CID 143863399

About 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane

4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane (PubChem CID 143863399) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane.

Molecular Properties

• Compound Name: 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane
• PubChem CID: 143863399
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane
• SMILES: CC1CCCCC1.Cc1cc(-n2nc(CCCCCC(=O)NO)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
• InChI: InChI=1S/C23H30N4O4.C7H14/c1-14-11-15(9-10-16(14)22(24)30)27-18-12-23(2,3)13-19(28)21(18)17(25-27)7-5-4-6-8-20(29)26-31;1-7-5-3-2-4-6-7/h9-11,31H,4-8,12-13H2,1-3H3,(H2,24,30)(H,26,29);7H,2-6H2,1H3
• InChIKey: SHTPFKJXVRJONG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane?

The IUPAC name of 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane (CID 143863399) is 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane.

What is the SMILES notation for 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane?

The canonical SMILES for 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane is CC1CCCCC1.Cc1cc(-n2nc(CCCCCC(=O)NO)c3c2CC(C)(C)CC3=O)ccc1C(N)=O.

What is the InChIKey of 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane?

The InChIKey is SHTPFKJXVRJONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C7H14/c1-14-11-15(9-10-16(14)22(24)30)27-18-12-23(2,3)13-19(28)21(18)17(25-27)7-5-4-6-8-20(29)26-31;1-7-5-3-2-4-6-7/h9-11,31H,4-8,12-13H2,1-3H3,(H2,24,30)(H,26,29);7H,2-6H2,1H3.

What are the key properties of 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane?

4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane has a molecular weight of 524.71 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane is sourced from PubChem (CID 143863399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).