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

C24H35N5O3 — CID 170339657

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

methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate (PubChem CID 170339657) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
• PubChem CID: 170339657
• Molecular Formula: C24H35N5O3
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.27
• IUPAC Name: methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCC(C)CC4)cn3n2)CC(C)(C)CNC1=O
• InChI: InChI=1S/C24H35N5O3/c1-15-5-7-16(8-6-15)20(25)18-12-29-19(27-18)10-9-17(28-29)11-24(22(31)32-4)13-23(2,3)14-26-21(24)30/h9-10,12,15-16,20H,5-8,11,13-14,25H2,1-4H3,(H,26,30)/t15?,16?,20-,24+/m0/s1
• InChIKey: BFHCCKXZTRKYQJ-OGLGOJDZSA-N
• XLogP: 2.80
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate (CID 170339657) is methyl (3S)-3-[[2-[(S)-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 (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate is COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCC(C)CC4)cn3n2)CC(C)(C)CNC1=O.

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

The InChIKey is BFHCCKXZTRKYQJ-OGLGOJDZSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-15-5-7-16(8-6-15)20(25)18-12-29-19(27-18)10-9-17(28-29)11-24(22(31)32-4)13-23(2,3)14-26-21(24)30/h9-10,12,15-16,20H,5-8,11,13-14,25H2,1-4H3,(H,26,30)/t15?,16?,20-,24+/m0/s1.

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

methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170339657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).