methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate

C21H28N6O4 — CID 142745853

IUPACmethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
SMILESCOC(=O)c1ccc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2c1
InChIInChI=1S/C21H28N6O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(29)31-21(2,3)4)24-15-9-8-14(19(28)30-5)12-16(15)27(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H,23,29)
InChIKeyHIIGNXZTXVLYKS-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.09
Rot. Bonds7

About methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate

methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate (PubChem CID 142745853) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
PubChem CID142745853
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Namemethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
SMILESCOC(=O)c1ccc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2c1
InChIInChI=1S/C21H28N6O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(29)31-21(2,3)4)24-15-9-8-14(19(28)30-5)12-16(15)27(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H,23,29)
InChIKeyHIIGNXZTXVLYKS-UHFFFAOYSA-N
XLogP3.09
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate (CID 142745853) is methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate is COC(=O)c1ccc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2c1.
What is the InChIKey of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The InChIKey is HIIGNXZTXVLYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(29)31-21(2,3)4)24-15-9-8-14(19(28)30-5)12-16(15)27(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H,23,29).
What are the key properties of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate is sourced from PubChem (CID 142745853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).