tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate

C25H33N3O5 — CID 170226436

IUPACtert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCOCOc1cc(C)cc(C)c1-c1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C25H33N3O5/c1-16-12-17(2)22(21(13-16)32-15-31-6)19-9-10-20(27-26-19)23(29)18-8-7-11-28(14-18)24(30)33-25(3,4)5/h9-10,12-13,18H,7-8,11,14-15H2,1-6H3
InChIKeyXEAPHYWBLPQSHG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate (PubChem CID 170226436) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
PubChem CID170226436
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCOCOc1cc(C)cc(C)c1-c1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C25H33N3O5/c1-16-12-17(2)22(21(13-16)32-15-31-6)19-9-10-20(27-26-19)23(29)18-8-7-11-28(14-18)24(30)33-25(3,4)5/h9-10,12-13,18H,7-8,11,14-15H2,1-6H3
InChIKeyXEAPHYWBLPQSHG-UHFFFAOYSA-N
XLogP4.57
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
CID 170226604
tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226419
tert-butyl 3-[6-(2-methoxy-4,6-dimethylphenyl)pyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171085766
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-[7-(2-methoxy-4,6-dimethylphenyl)-3-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]piperidine-1-carboxylate
CID 171085754
methyl 7-(2-methoxy-4,6-dimethylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,8-naphthyridine-4-carboxylate
CID 171085704
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-[7-(2-methoxy-4,6-dimethylphenyl)-4-oxo-1H-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
CID 171085746
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
CID 171085626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate (CID 170226436) is tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate is COCOc1cc(C)cc(C)c1-c1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate?
The InChIKey is XEAPHYWBLPQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16-12-17(2)22(21(13-16)32-15-31-6)19-9-10-20(27-26-19)23(29)18-8-7-11-28(14-18)24(30)33-25(3,4)5/h9-10,12-13,18H,7-8,11,14-15H2,1-6H3.
What are the key properties of tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 170226436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).