1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

C20H26N6O4 — CID 146342030

IUPAC1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12
InChIInChI=1S/C20H26N6O4/c1-12-24-25-17-16(21-9-5-6-10-22-19(29)30-20(2,3)4)23-14-11-13(18(27)28)7-8-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,29)(H,27,28)
InChIKeyWGLHMIASSDPWJW-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.00
Rot. Bonds7

About 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (PubChem CID 146342030) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
PubChem CID146342030
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12
InChIInChI=1S/C20H26N6O4/c1-12-24-25-17-16(21-9-5-6-10-22-19(29)30-20(2,3)4)23-14-11-13(18(27)28)7-8-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,29)(H,27,28)
InChIKeyWGLHMIASSDPWJW-UHFFFAOYSA-N
XLogP3.00
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
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 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (CID 146342030) is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12.
What is the InChIKey of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The InChIKey is WGLHMIASSDPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-12-24-25-17-16(21-9-5-6-10-22-19(29)30-20(2,3)4)23-14-11-13(18(27)28)7-8-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,29)(H,27,28).
What are the key properties of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 146342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).