tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate

C30H40N4O5 — CID 176652910

About tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 176652910) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 176652910
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
• SMILES: CCOCOc1cc(C=O)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C2CC2)c1C1CC1
• InChI: InChI=1S/C30H40N4O5/c1-5-37-18-38-24-15-19(17-35)8-13-23(24)27-25(20-9-10-20)26(21-11-12-21)28(33-32-27)31-22-7-6-14-34(16-22)29(36)39-30(2,3)4/h8,13,15,17,20-22H,5-7,9-12,14,16,18H2,1-4H3,(H,31,33)/t22-/m1/s1
• InChIKey: SCDFPCLSZQGIMJ-JOCHJYFZSA-N
• XLogP: 5.90
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate (CID 176652910) is tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate is CCOCOc1cc(C=O)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C2CC2)c1C1CC1.

What is the InChIKey of tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is SCDFPCLSZQGIMJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-5-37-18-38-24-15-19(17-35)8-13-23(24)27-25(20-9-10-20)26(21-11-12-21)28(33-32-27)31-22-7-6-14-34(16-22)29(36)39-30(2,3)4/h8,13,15,17,20-22H,5-7,9-12,14,16,18H2,1-4H3,(H,31,33)/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 176652910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).