tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

C22H31N5O2 — CID 162164022

IUPACtert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCC(C)c1nnc2c(NCCCCCC(=O)OC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C22H31N5O2/c1-15(2)20-25-26-21-19(24-16-11-8-9-12-17(16)27(20)21)23-14-10-6-7-13-18(28)29-22(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3,(H,23,24)
InChIKeyZMWOJUTYEOCJEK-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (PubChem CID 162164022) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
PubChem CID162164022
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nametert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCC(C)c1nnc2c(NCCCCCC(=O)OC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C22H31N5O2/c1-15(2)20-25-26-21-19(24-16-11-8-9-12-17(16)27(20)21)23-14-10-6-7-13-18(28)29-22(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3,(H,23,24)
InChIKeyZMWOJUTYEOCJEK-UHFFFAOYSA-N
XLogP4.71
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120
tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
CID 162221100
tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 160504434
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
CID 142746083
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158431770
4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
CID 142745847
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
tert-butyl 6-[(3-chloro-7-methoxyquinoxalin-2-yl)amino]hexanoate
CID 158488218
tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen
CID 142406546
(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
CID 69246399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The IUPAC name of tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (CID 162164022) is tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The canonical SMILES for tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is CC(C)c1nnc2c(NCCCCCC(=O)OC(C)(C)C)nc3ccccc3n12.
What is the InChIKey of tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The InChIKey is ZMWOJUTYEOCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(2)20-25-26-21-19(24-16-11-8-9-12-17(16)27(20)21)23-14-10-6-7-13-18(28)29-22(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate has a molecular weight of 397.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is sourced from PubChem (CID 162164022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).