tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

C19H27N7O2 — CID 142746123

IUPACtert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(N)ccc3n12
InChIInChI=1S/C19H27N7O2/c1-12-24-25-17-16(23-14-11-13(20)7-8-15(14)26(12)17)21-9-5-6-10-22-18(27)28-19(2,3)4/h7-8,11H,5-6,9-10,20H2,1-4H3,(H,21,23)(H,22,27)
InChIKeyMAYKNXDAJMQJAJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (PubChem CID 142746123) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
PubChem CID142746123
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Nametert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(N)ccc3n12
InChIInChI=1S/C19H27N7O2/c1-12-24-25-17-16(23-14-11-13(20)7-8-15(14)26(12)17)21-9-5-6-10-22-18(27)28-19(2,3)4/h7-8,11H,5-6,9-10,20H2,1-4H3,(H,21,23)(H,22,27)
InChIKeyMAYKNXDAJMQJAJ-UHFFFAOYSA-N
XLogP2.88
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate with MolForge

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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 N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142746089
2-hydroxy-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-methylpropanamide
CID 142406343
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
CID 162221100
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 N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 142746057
tert-butyl N-[3-[(7-aminoquinazolin-4-yl)amino]propyl]carbamate
CID 104932831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (CID 142746123) is tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(N)ccc3n12.
What is the InChIKey of tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The InChIKey is MAYKNXDAJMQJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-12-24-25-17-16(23-14-11-13(20)7-8-15(14)26(12)17)21-9-5-6-10-22-18(27)28-19(2,3)4/h7-8,11H,5-6,9-10,20H2,1-4H3,(H,21,23)(H,22,27).
What are the key properties of tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate has a molecular weight of 385.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 142746123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).