[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

C21H21ClN8O6 — CID 155103095

About [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (PubChem CID 155103095) has the molecular formula C21H21ClN8O6 and a molecular weight of 516.90 g/mol. Its IUPAC name is [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
• PubChem CID: 155103095
• Molecular Formula: C21H21ClN8O6
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.13
• IUPAC Name: [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
• SMILES: COc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H21ClN8O6/c1-11(4-5-28-13-7-14(30(34)35)17(36-3)6-12(13)9-24-28)25-20(31)16-10-23-19-15(27(2)21(32)33)8-18(22)26-29(16)19/h6-11H,4-5H2,1-3H3,(H,25,31)(H,32,33)
• InChIKey: OJFSYEBHIHYWND-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 170.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?

The IUPAC name of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (CID 155103095) is [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.

What is the SMILES notation for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?

The canonical SMILES for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is COc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)c2cc1[N+](=O)[O-].

What is the InChIKey of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?

The InChIKey is OJFSYEBHIHYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O6/c1-11(4-5-28-13-7-14(30(34)35)17(36-3)6-12(13)9-24-28)25-20(31)16-10-23-19-15(27(2)21(32)33)8-18(22)26-29(16)19/h6-11H,4-5H2,1-3H3,(H,25,31)(H,32,33).

What are the key properties of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?

[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid has a molecular weight of 516.90 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is sourced from PubChem (CID 155103095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).