[2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride

C35H52ClN5O6 — CID 118511626

About [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride

[2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 118511626) has the molecular formula C35H52ClN5O6 and a molecular weight of 674.28 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
• PubChem CID: 118511626
• Molecular Formula: C35H52ClN5O6
• Molecular Weight: 674.28 g/mol
• Exact Mass: 673.36
• IUPAC Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
• SMILES: CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3nc(CC(C)C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C35H51N5O6.ClH/c1-21(2)15-29-33-30(18-35(4,5)19-31(33)42)39(38-29)24-11-14-27(34(36)44)28(16-24)37-23-9-12-25(13-10-23)46-32(43)17-26(45-22(3)41)20-40(6,7)8;/h11,14,16,21,23,25-26H,9-10,12-13,15,17-20H2,1-8H3,(H2-,36,37,44);1H
• InChIKey: JZVDCRVADWCYQQ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.28
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The IUPAC name of [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride (CID 118511626) is [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride.

What is the SMILES notation for [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The canonical SMILES for [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride is CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3nc(CC(C)C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.[Cl-].

What is the InChIKey of [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The InChIKey is JZVDCRVADWCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O6.ClH/c1-21(2)15-29-33-30(18-35(4,5)19-31(33)42)39(38-29)24-11-14-27(34(36)44)28(16-24)37-23-9-12-25(13-10-23)46-32(43)17-26(45-22(3)41)20-40(6,7)8;/h11,14,16,21,23,25-26H,9-10,12-13,15,17-20H2,1-8H3,(H2-,36,37,44);1H.

What are the key properties of [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

[2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 674.28 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 118511626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).