tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate

C29H36N8O3 — CID 159706679

About tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 159706679) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
• PubChem CID: 159706679
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
• SMILES: Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(nn3)CC(C3CN(C(=O)OC(C)(C)C)C3)=C4)nn2)cn1
• InChI: InChI=1S/C29H36N8O3/c1-19-8-9-20(14-30-19)15-31-27(38)26-18-37(35-34-26)10-6-5-7-24-12-22-11-21(13-25(22)33-32-24)23-16-36(17-23)28(39)40-29(2,3)4/h8-9,11-12,14,18,23H,5-7,10,13,15-17H2,1-4H3,(H,31,38)
• InChIKey: MYHLQMZAHXGDBM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate (CID 159706679) is tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(nn3)CC(C3CN(C(=O)OC(C)(C)C)C3)=C4)nn2)cn1.

What is the InChIKey of tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?

The InChIKey is MYHLQMZAHXGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-19-8-9-20(14-30-19)15-31-27(38)26-18-37(35-34-26)10-6-5-7-24-12-22-11-21(13-25(22)33-32-24)23-16-36(17-23)28(39)40-29(2,3)4/h8-9,11-12,14,18,23H,5-7,10,13,15-17H2,1-4H3,(H,31,38).

What are the key properties of tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 159706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).