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

C29H40ClN5O6 — CID 118511701

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

[2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 118511701) has the molecular formula C29H40ClN5O6 and a molecular weight of 590.12 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride
• PubChem CID: 118511701
• Molecular Formula: C29H40ClN5O6
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.27
• IUPAC Name: [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride
• SMILES: CC(=O)OC(CC(=O)OC1CC1Nc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C29H39N5O6.ClH/c1-16-27-23(13-29(3,4)14-24(27)36)33(32-16)18-8-9-20(28(30)38)21(10-18)31-22-12-25(22)40-26(37)11-19(39-17(2)35)15-34(5,6)7;/h8-10,19,22,25H,11-15H2,1-7H3,(H2-,30,31,38);1H
• InChIKey: PPKPWNZJRXCCBU-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	-0.44
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-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The IUPAC name of [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride (CID 118511701) is [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride.

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

The canonical SMILES for [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride is CC(=O)OC(CC(=O)OC1CC1Nc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O)C[N+](C)(C)C.[Cl-].

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

The InChIKey is PPKPWNZJRXCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6.ClH/c1-16-27-23(13-29(3,4)14-24(27)36)33(32-16)18-8-9-20(28(30)38)21(10-18)31-22-12-25(22)40-26(37)11-19(39-17(2)35)15-34(5,6)7;/h8-10,19,22,25H,11-15H2,1-7H3,(H2-,30,31,38);1H.

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

[2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 590.12 g/mol, XLogP of -0.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 118511701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).