ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate

C18H18N6O3 — CID 141412824

IUPACethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4c(C)cccc4nc3C)nn21
InChIInChI=1S/C18H18N6O3/c1-4-27-16(26)9-14(25)22-24-15-8-13(21-23(15)24)18-11(3)19-12-7-5-6-10(2)17(12)20-18/h5-8H,4,9H2,1-3H3,(H,22,25)
InChIKeySJURHMJGOFSJLK-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.68
Rot. Bonds5

About ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate

ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate (PubChem CID 141412824) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
PubChem CID141412824
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Nameethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4c(C)cccc4nc3C)nn21
InChIInChI=1S/C18H18N6O3/c1-4-27-16(26)9-14(25)22-24-15-8-13(21-23(15)24)18-11(3)19-12-7-5-6-10(2)17(12)20-18/h5-8H,4,9H2,1-3H3,(H,22,25)
InChIKeySJURHMJGOFSJLK-UHFFFAOYSA-N
XLogP1.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate (CID 141412824) is ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NN1c2cc(-c3nc4c(C)cccc4nc3C)nn21.
What is the InChIKey of ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The InChIKey is SJURHMJGOFSJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-4-27-16(26)9-14(25)22-24-15-8-13(21-23(15)24)18-11(3)19-12-7-5-6-10(2)17(12)20-18/h5-8H,4,9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate has a molecular weight of 366.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 141412824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).