methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate

C30H41N7O4 — CID 170339959

About methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate (PubChem CID 170339959) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
• PubChem CID: 170339959
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC(C)(C)CNC3=O)ccc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C30H41N7O4/c1-6-36-23(13-14-32-36)26(38)34-25(20-9-7-19(2)8-10-20)22-16-37-24(33-22)12-11-21(35-37)15-30(28(40)41-5)17-29(3,4)18-31-27(30)39/h11-14,16,19-20,25H,6-10,15,17-18H2,1-5H3,(H,31,39)(H,34,38)/t19?,20?,25-,30?/m0/s1
• InChIKey: WYXXSFFNWGQWDV-ZKTUIFNKSA-N
• XLogP: 3.49
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.49
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 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate (CID 170339959) is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC(C)(C)CNC3=O)ccc2n1)C1CCC(C)CC1.

What is the InChIKey of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate?

The InChIKey is WYXXSFFNWGQWDV-ZKTUIFNKSA-N. The full InChI is InChI=1S/C30H41N7O4/c1-6-36-23(13-14-32-36)26(38)34-25(20-9-7-19(2)8-10-20)22-16-37-24(33-22)12-11-21(35-37)15-30(28(40)41-5)17-29(3,4)18-31-27(30)39/h11-14,16,19-20,25H,6-10,15,17-18H2,1-5H3,(H,31,39)(H,34,38)/t19?,20?,25-,30?/m0/s1.

What are the key properties of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate?

methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170339959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).