methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate

C30H35N5O6 — CID 170339640

About methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate (PubChem CID 170339640) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate
• PubChem CID: 170339640
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate
• SMILES: COC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)cn3n2)CC(O)CNC1=O
• InChI: InChI=1S/C30H35N5O6/c1-40-28(38)30(14-22(36)15-31-27(30)37)13-21-11-12-24-32-23(16-35(24)34-21)26(25(19-7-8-19)20-9-10-20)33-29(39)41-17-18-5-3-2-4-6-18/h2-6,11-12,16,19-20,22,25-26,36H,7-10,13-15,17H2,1H3,(H,31,37)(H,33,39)/t22?,26-,30?/m1/s1
• InChIKey: KEPSHZQKAXXAQO-BTLUKQCFSA-N
• XLogP: 2.72
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
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-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate (CID 170339640) is methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate is COC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)cn3n2)CC(O)CNC1=O.

What is the InChIKey of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate?

The InChIKey is KEPSHZQKAXXAQO-BTLUKQCFSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-40-28(38)30(14-22(36)15-31-27(30)37)13-21-11-12-24-32-23(16-35(24)34-21)26(25(19-7-8-19)20-9-10-20)33-29(39)41-17-18-5-3-2-4-6-18/h2-6,11-12,16,19-20,22,25-26,36H,7-10,13-15,17H2,1H3,(H,31,37)(H,33,39)/t22?,26-,30?/m1/s1.

What are the key properties of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate?

methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170339640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).