tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate

C36H48N10O6 — CID 168896355

About tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 168896355) has the molecular formula C36H48N10O6 and a molecular weight of 716.84 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
• PubChem CID: 168896355
• Molecular Formula: C36H48N10O6
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.38
• IUPAC Name: tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
• SMILES: COCOc1ccccc1-c1cc2c(nn1)c(NC(=O)OC(C)(C)C)nn2C1CCN(c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC1
• InChI: InChI=1S/C36H48N10O6/c1-35(2,3)51-33(47)39-32-31-27(20-26(40-41-31)25-10-8-9-11-28(25)50-23-49-7)46(42-32)24-12-14-43(15-13-24)29-21-38-30(22-37-29)44-16-18-45(19-17-44)34(48)52-36(4,5)6/h8-11,20-22,24H,12-19,23H2,1-7H3,(H,39,42,47)
• InChIKey: XSFZEYWTBXWTKW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 162.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 168896355) is tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate is COCOc1ccccc1-c1cc2c(nn1)c(NC(=O)OC(C)(C)C)nn2C1CCN(c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The InChIKey is XSFZEYWTBXWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O6/c1-35(2,3)51-33(47)39-32-31-27(20-26(40-41-31)25-10-8-9-11-28(25)50-23-49-7)46(42-32)24-12-14-43(15-13-24)29-21-38-30(22-37-29)44-16-18-45(19-17-44)34(48)52-36(4,5)6/h8-11,20-22,24H,12-19,23H2,1-7H3,(H,39,42,47).

What are the key properties of tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 716.84 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168896355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).