ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate

C19H20N6O3 — CID 141412834

IUPACethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)c(C)cc4nc3C)nn21
InChIInChI=1S/C19H20N6O3/c1-5-28-18(27)9-16(26)23-25-17-8-15(22-24(17)25)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H,23,26)
InChIKeyJVAZARASMLXJRJ-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.99
Rot. Bonds5

About ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate

ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate (PubChem CID 141412834) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate
PubChem CID141412834
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Nameethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)c(C)cc4nc3C)nn21
InChIInChI=1S/C19H20N6O3/c1-5-28-18(27)9-16(26)23-25-17-8-15(22-24(17)25)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H,23,26)
InChIKeyJVAZARASMLXJRJ-UHFFFAOYSA-N
XLogP1.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate with MolForge

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Related Compounds

CID 67409141
CID 67409141
CID 67409501
CID 67409501
CID 141412830
CID 141412830
CID 141412832
CID 141412832
CID 67406690
CID 67406690
CID 67406969
CID 67406969
CID 67408108
CID 67408108
CID 67408961
CID 67408961
CID 67409296
CID 67409296
CID 141303711
CID 141303711
CID 141303723
CID 141303723
CID 141412824
CID 141412824

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate (CID 141412834) is ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate is CCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)c(C)cc4nc3C)nn21.
What is the InChIKey of ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate?
The InChIKey is JVAZARASMLXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-5-28-18(27)9-16(26)23-25-17-8-15(22-24(17)25)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H,23,26).
What are the key properties of ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate?
ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate has a molecular weight of 380.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate is sourced from PubChem (CID 141412834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).