methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate

C21H28N6O3 — CID 142406534

IUPACmethyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIInChI=1S/C21H28N6O3/c1-13(2)11-18(28)22-9-5-6-10-23-19-20-26-25-14(3)27(20)17-8-7-15(21(29)30-4)12-16(17)24-19/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyBQTKDQWEBJZPDS-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.73
Rot. Bonds9

About methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate

methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (PubChem CID 142406534) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
PubChem CID142406534
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Namemethyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIInChI=1S/C21H28N6O3/c1-13(2)11-18(28)22-9-5-6-10-23-19-20-26-25-14(3)27(20)17-8-7-15(21(29)30-4)12-16(17)24-19/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyBQTKDQWEBJZPDS-UHFFFAOYSA-N
XLogP2.73
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (CID 142406534) is methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is COC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12.
What is the InChIKey of methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The InChIKey is BQTKDQWEBJZPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13(2)11-18(28)22-9-5-6-10-23-19-20-26-25-14(3)27(20)17-8-7-15(21(29)30-4)12-16(17)24-19/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24).
What are the key properties of methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 142406534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).