methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

C29H37N7O6 — CID 168896448

About methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168896448) has the molecular formula C29H37N7O6 and a molecular weight of 579.66 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 168896448
• Molecular Formula: C29H37N7O6
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.28
• IUPAC Name: methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: COC(=O)C(c1cc(OCCOCCN2CCC(n3nc(N)c4nnc(-c5ccccc5O)cc43)CC2)no1)C(C)C
• InChI: InChI=1S/C29H37N7O6/c1-18(2)26(29(38)39-3)24-17-25(34-42-24)41-15-14-40-13-12-35-10-8-19(9-11-35)36-22-16-21(20-6-4-5-7-23(20)37)31-32-27(22)28(30)33-36/h4-7,16-19,26,37H,8-15H2,1-3H3,(H2,30,33)
• InChIKey: MPZUWACHQQGALR-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 163.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168896448) is methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(OCCOCCN2CCC(n3nc(N)c4nnc(-c5ccccc5O)cc43)CC2)no1)C(C)C.

What is the InChIKey of methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is MPZUWACHQQGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O6/c1-18(2)26(29(38)39-3)24-17-25(34-42-24)41-15-14-40-13-12-35-10-8-19(9-11-35)36-22-16-21(20-6-4-5-7-23(20)37)31-32-27(22)28(30)33-36/h4-7,16-19,26,37H,8-15H2,1-3H3,(H2,30,33).

What are the key properties of methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?

methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 579.66 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168896448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).