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

C21H29N7O4 — CID 142746179

IUPACmethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)NOC(C)(C)C)c1nnc(C)n12
InChIInChI=1S/C21H29N7O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(30)27-32-21(2,3)4)24-15-12-14(19(29)31-5)8-9-16(15)28(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H2,23,27,30)
InChIKeyAJBLQESMNWGWGF-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.59
Rot. Bonds8

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

methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (PubChem CID 142746179) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
PubChem CID142746179
Molecular FormulaC21H29N7O4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Namemethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)NOC(C)(C)C)c1nnc(C)n12
InChIInChI=1S/C21H29N7O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(30)27-32-21(2,3)4)24-15-12-14(19(29)31-5)8-9-16(15)28(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H2,23,27,30)
InChIKeyAJBLQESMNWGWGF-UHFFFAOYSA-N
XLogP2.59
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (CID 142746179) is methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is COC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)NOC(C)(C)C)c1nnc(C)n12.
What is the InChIKey of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The InChIKey is AJBLQESMNWGWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-13-25-26-18-17(22-10-6-7-11-23-20(30)27-32-21(2,3)4)24-15-12-14(19(29)31-5)8-9-16(15)28(13)18/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,24)(H2,23,27,30).
What are the key properties of methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
methyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 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)oxycarbamoylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 142746179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).