propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

C22H31N5O3 — CID 158780986

IUPACpropan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCc1nnc2c(NCCCCCC(=O)OC(C)C)nc3cc(OC(C)C)ccc3n12
InChIInChI=1S/C22H31N5O3/c1-14(2)29-17-10-11-19-18(13-17)24-21(22-26-25-16(5)27(19)22)23-12-8-6-7-9-20(28)30-15(3)4/h10-11,13-15H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyIRBQSSDSTXSMOS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.30
Rot. Bonds10

About propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (PubChem CID 158780986) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
PubChem CID158780986
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Namepropan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
SMILESCc1nnc2c(NCCCCCC(=O)OC(C)C)nc3cc(OC(C)C)ccc3n12
InChIInChI=1S/C22H31N5O3/c1-14(2)29-17-10-11-19-18(13-17)24-21(22-26-25-16(5)27(19)22)23-12-8-6-7-9-20(28)30-15(3)4/h10-11,13-15H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyIRBQSSDSTXSMOS-UHFFFAOYSA-N
XLogP4.30
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
CID 162011918
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
CID 142406733
propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158431770
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
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
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-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide
CID 160936505
tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
CID 162221100
(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
CID 158548971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The IUPAC name of propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (CID 158780986) is propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.
What is the SMILES notation for propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The canonical SMILES for propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is Cc1nnc2c(NCCCCCC(=O)OC(C)C)nc3cc(OC(C)C)ccc3n12.
What is the InChIKey of propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
The InChIKey is IRBQSSDSTXSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)29-17-10-11-19-18(13-17)24-21(22-26-25-16(5)27(19)22)23-12-8-6-7-9-20(28)30-15(3)4/h10-11,13-15H,6-9,12H2,1-5H3,(H,23,24).
What are the key properties of propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate has a molecular weight of 413.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is sourced from PubChem (CID 158780986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).