(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide

C23H34N6O3 — CID 142406733

IUPAC(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](C)C(C)C)c1nnc(C)n12
InChIInChI=1S/C23H34N6O3/c1-15(2)16(3)23(30)25-11-7-6-10-24-21-22-28-27-17(4)29(22)20-9-8-18(14-19(20)26-21)32-13-12-31-5/h8-9,14-16H,6-7,10-13H2,1-5H3,(H,24,26)(H,25,30)/t16-/m0/s1
InChIKeyIMDFZWZLZNXXKY-INIZCTEOSA-N
MW442.56 g/mol
LogP3.21
Rot. Bonds12

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

(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide (PubChem CID 142406733) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
PubChem CID142406733
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](C)C(C)C)c1nnc(C)n12
InChIInChI=1S/C23H34N6O3/c1-15(2)16(3)23(30)25-11-7-6-10-24-21-22-28-27-17(4)29(22)20-9-8-18(14-19(20)26-21)32-13-12-31-5/h8-9,14-16H,6-7,10-13H2,1-5H3,(H,24,26)(H,25,30)/t16-/m0/s1
InChIKeyIMDFZWZLZNXXKY-INIZCTEOSA-N
XLogP3.21
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 162370172
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
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
CID 142406246
(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
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]cyclopropanecarboxamide
CID 135276483
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-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
CID 147692388
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide?
The IUPAC name of (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) is (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide is COCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](C)C(C)C)c1nnc(C)n12.
What is the InChIKey of (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide?
The InChIKey is IMDFZWZLZNXXKY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-15(2)16(3)23(30)25-11-7-6-10-24-21-22-28-27-17(4)29(22)20-9-8-18(14-19(20)26-21)32-13-12-31-5/h8-9,14-16H,6-7,10-13H2,1-5H3,(H,24,26)(H,25,30)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide?
(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide has a molecular weight of 442.56 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide is sourced from PubChem (CID 142406733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).