methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate

C29H35N7O4 — CID 170339992

About methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate

methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 170339992) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate
• PubChem CID: 170339992
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC4(CC4)NC3=O)ccc2n1)C(C1CC1)C1CC1
• InChI: InChI=1S/C29H35N7O4/c1-3-35-21(10-13-30-35)25(37)32-24(23(17-4-5-17)18-6-7-18)20-15-36-22(31-20)9-8-19(34-36)14-29(27(39)40-2)16-28(11-12-28)33-26(29)38/h8-10,13,15,17-18,23-24H,3-7,11-12,14,16H2,1-2H3,(H,32,37)(H,33,38)/t24-,29?/m1/s1
• InChIKey: YYRRLHACOKTFQJ-OEXUWWALSA-N
• XLogP: 2.61
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate?

The IUPAC name of methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate (CID 170339992) is methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate.

What is the SMILES notation for methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate?

The canonical SMILES for methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC4(CC4)NC3=O)ccc2n1)C(C1CC1)C1CC1.

What is the InChIKey of methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate?

The InChIKey is YYRRLHACOKTFQJ-OEXUWWALSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-3-35-21(10-13-30-35)25(37)32-24(23(17-4-5-17)18-6-7-18)20-15-36-22(31-20)9-8-19(34-36)14-29(27(39)40-2)16-28(11-12-28)33-26(29)38/h8-10,13,15,17-18,23-24H,3-7,11-12,14,16H2,1-2H3,(H,32,37)(H,33,38)/t24-,29?/m1/s1.

What are the key properties of methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate?

methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 170339992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).