tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate

C22H32N6O4 — CID 164901886

IUPACtert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nnc(NNC(=O)C(C)(C)C)c2ncc(N3CCOCC3)cc12
InChIInChI=1S/C22H32N6O4/c1-21(2,3)20(30)27-26-19-18-15(11-14(13-23-18)28-7-9-31-10-8-28)16(24-25-19)12-17(29)32-22(4,5)6/h11,13H,7-10,12H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyGTWZUMBKKVGHNC-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate

tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate (PubChem CID 164901886) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate
PubChem CID164901886
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Nametert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nnc(NNC(=O)C(C)(C)C)c2ncc(N3CCOCC3)cc12
InChIInChI=1S/C22H32N6O4/c1-21(2,3)20(30)27-26-19-18-15(11-14(13-23-18)28-7-9-31-10-8-28)16(24-25-19)12-17(29)32-22(4,5)6/h11,13H,7-10,12H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyGTWZUMBKKVGHNC-UHFFFAOYSA-N
XLogP2.23
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate (CID 164901886) is tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate is CC(C)(C)OC(=O)Cc1nnc(NNC(=O)C(C)(C)C)c2ncc(N3CCOCC3)cc12.
What is the InChIKey of tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate?
The InChIKey is GTWZUMBKKVGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-21(2,3)20(30)27-26-19-18-15(11-14(13-23-18)28-7-9-31-10-8-28)16(24-25-19)12-17(29)32-22(4,5)6/h11,13H,7-10,12H2,1-6H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate?
tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[2-(2,2-dimethylpropanoyl)hydrazinyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl]acetate is sourced from PubChem (CID 164901886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).