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

C21H29N5O3 — CID 160504434

IUPACtert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCOc1cccc2c1nc(NCCCCCC(=O)OC(C)(C)C)c1nnc(C)n12
InChIInChI=1S/C21H29N5O3/c1-14-24-25-20-19(22-13-8-6-7-12-17(27)29-21(2,3)4)23-18-15(26(14)20)10-9-11-16(18)28-5/h9-11H,6-8,12-13H2,1-5H3,(H,22,23)
InChIKeyQSEZJHFXLDGPNO-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.91
Rot. Bonds8

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

tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (PubChem CID 160504434) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
PubChem CID160504434
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCOc1cccc2c1nc(NCCCCCC(=O)OC(C)(C)C)c1nnc(C)n12
InChIInChI=1S/C21H29N5O3/c1-14-24-25-20-19(22-13-8-6-7-12-17(27)29-21(2,3)4)23-18-15(26(14)20)10-9-11-16(18)28-5/h9-11H,6-8,12-13H2,1-5H3,(H,22,23)
InChIKeyQSEZJHFXLDGPNO-UHFFFAOYSA-N
XLogP3.91
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
CID 162221100
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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 162164022
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
CID 158779025
N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146342131
(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
CID 158111135
4-chloro-6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 135276051
tert-butyl 6-[(3,8-dichloro-7-methoxyquinoxalin-2-yl)amino]hexanoate
CID 158891299
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The IUPAC name of tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (CID 160504434) is tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The canonical SMILES for tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is COc1cccc2c1nc(NCCCCCC(=O)OC(C)(C)C)c1nnc(C)n12.
What is the InChIKey of tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The InChIKey is QSEZJHFXLDGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14-24-25-20-19(22-13-8-6-7-12-17(27)29-21(2,3)4)23-18-15(26(14)20)10-9-11-16(18)28-5/h9-11H,6-8,12-13H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate has a molecular weight of 399.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is sourced from PubChem (CID 160504434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).