tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

C25H29ClN8O6 — CID 155692207

About tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155692207) has the molecular formula C25H29ClN8O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
• PubChem CID: 155692207
• Molecular Formula: C25H29ClN8O6
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.19
• IUPAC Name: tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
• SMILES: COc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H29ClN8O6/c1-14(7-8-32-16-10-17(34(37)38)20(39-6)9-15(16)12-28-32)29-23(35)19-13-27-22-18(11-21(26)30-33(19)22)31(5)24(36)40-25(2,3)4/h9-14H,7-8H2,1-6H3,(H,29,35)
• InChIKey: WWJFNYVMGRWEPT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 159.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155692207) is tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

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

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

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

The InChIKey is WWJFNYVMGRWEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O6/c1-14(7-8-32-16-10-17(34(37)38)20(39-6)9-15(16)12-28-32)29-23(35)19-13-27-22-18(11-21(26)30-33(19)22)31(5)24(36)40-25(2,3)4/h9-14H,7-8H2,1-6H3,(H,29,35).

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

tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 573.01 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155692207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).