[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C23H31N3O5 — CID 46628786

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C23H31N3O5/c1-17(2)8-7-9-18(3)24-21(27)16-31-23(29)20-12-13-22(28)26(25-20)14-15-30-19-10-5-4-6-11-19/h4-6,10-13,17-18H,7-9,14-16H2,1-3H3,(H,24,27)
InChIKeyDLUPXBXYFMPSNL-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.81
Rot. Bonds12

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 46628786) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID46628786
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C23H31N3O5/c1-17(2)8-7-9-18(3)24-21(27)16-31-23(29)20-12-13-22(28)26(25-20)14-15-30-19-10-5-4-6-11-19/h4-6,10-13,17-18H,7-9,14-16H2,1-3H3,(H,24,27)
InChIKeyDLUPXBXYFMPSNL-UHFFFAOYSA-N
XLogP2.81
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate with MolForge

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Related Compounds

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18201993
[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27426793
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27427785
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615736
[2-(N-ethylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628831
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 55430048
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628801
N-[(1R)-1-cyclopropylethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30796441
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
2-pyrazol-1-ylethyl 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 47069511
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 37430350

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 46628786) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is CC(C)CCCC(C)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is DLUPXBXYFMPSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-17(2)8-7-9-18(3)24-21(27)16-31-23(29)20-12-13-22(28)26(25-20)14-15-30-19-10-5-4-6-11-19/h4-6,10-13,17-18H,7-9,14-16H2,1-3H3,(H,24,27).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 46628786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).