N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

C20H27ClN6O2 — CID 146342131

IUPACN-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(nc(NCCCCNC(=O)CC(C)C)c3nnc(C)n32)c1Cl
InChIInChI=1S/C20H27ClN6O2/c1-12(2)11-16(28)22-9-5-6-10-23-19-20-26-25-13(3)27(20)14-7-8-15(29-4)17(21)18(14)24-19/h7-8,12H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyABIMKPHPMGFDFD-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.60
Rot. Bonds9

About N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (PubChem CID 146342131) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
PubChem CID146342131
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC NameN-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(nc(NCCCCNC(=O)CC(C)C)c3nnc(C)n32)c1Cl
InChIInChI=1S/C20H27ClN6O2/c1-12(2)11-16(28)22-9-5-6-10-23-19-20-26-25-13(3)27(20)14-7-8-15(29-4)17(21)18(14)24-19/h7-8,12H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24)
InChIKeyABIMKPHPMGFDFD-UHFFFAOYSA-N
XLogP3.60
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152
N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
CID 146342092
N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 142406400
(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276126
N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 146342103
N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 135276298
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 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 160504434
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 142746015
2-chloro-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-3-carboxamide
CID 146342055

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The IUPAC name of N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (CID 146342131) is N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is COc1ccc2c(nc(NCCCCNC(=O)CC(C)C)c3nnc(C)n32)c1Cl.
What is the InChIKey of N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The InChIKey is ABIMKPHPMGFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-12(2)11-16(28)22-9-5-6-10-23-19-20-26-25-13(3)27(20)14-7-8-15(29-4)17(21)18(14)24-19/h7-8,12H,5-6,9-11H2,1-4H3,(H,22,28)(H,23,24).
What are the key properties of N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide has a molecular weight of 418.93 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloro-7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 146342131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).