methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate

C17H21N3O4 — CID 75770241

IUPACmethyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
SMILESCCn1nc(C(=O)NC(C(=O)OC)C(C)C)c(=O)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-5-20-12-9-7-6-8-11(12)15(21)14(19-20)16(22)18-13(10(2)3)17(23)24-4/h6-10,13H,5H2,1-4H3,(H,18,22)
InChIKeyZXMKAHOLDIJZHY-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate

methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 75770241) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
PubChem CID75770241
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
SMILESCCn1nc(C(=O)NC(C(=O)OC)C(C)C)c(=O)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-5-20-12-9-7-6-8-11(12)15(21)14(19-20)16(22)18-13(10(2)3)17(23)24-4/h6-10,13H,5H2,1-4H3,(H,18,22)
InChIKeyZXMKAHOLDIJZHY-UHFFFAOYSA-N
XLogP1.34
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
CID 125181443
methyl 5-[3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]indazol-1-yl]pentanoate
CID 102333976
methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
CID 75769672
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
1-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxocinnoline-3-carboxamide
CID 15232962
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664
methyl 2-[(4-amino-1-ethylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 65358129
methyl 2-[(1-ethylindole-2-carbonyl)amino]-3-methylbutanoate
CID 86845751
methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
CID 87040055
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide
CID 121491668
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)indazole-3-carboxamide
CID 118964467
but-1-ene;1-ethyl-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 169175691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate (CID 75770241) is methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate is CCn1nc(C(=O)NC(C(=O)OC)C(C)C)c(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is ZXMKAHOLDIJZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-20-12-9-7-6-8-11(12)15(21)14(19-20)16(22)18-13(10(2)3)17(23)24-4/h6-10,13H,5H2,1-4H3,(H,18,22).
What are the key properties of methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 331.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 75770241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).