2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one

C26H37N5O2 — CID 159824289

IUPAC2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one
SMILESCc1nnc2c(NCCCCCC(=O)CC(C)C)nc3ccc(CC(=O)CC(C)C)cc3n12
InChIInChI=1S/C26H37N5O2/c1-17(2)13-21(32)9-7-6-8-12-27-25-26-30-29-19(5)31(26)24-16-20(10-11-23(24)28-25)15-22(33)14-18(3)4/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,27,28)
InChIKeyNMQBRGNQBFSBOF-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.33
Rot. Bonds13

About 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one

2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one (PubChem CID 159824289) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one.

Molecular Properties

Compound Name2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one
PubChem CID159824289
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one
SMILESCc1nnc2c(NCCCCCC(=O)CC(C)C)nc3ccc(CC(=O)CC(C)C)cc3n12
InChIInChI=1S/C26H37N5O2/c1-17(2)13-21(32)9-7-6-8-12-27-25-26-30-29-19(5)31(26)24-16-20(10-11-23(24)28-25)15-22(33)14-18(3)4/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,27,28)
InChIKeyNMQBRGNQBFSBOF-UHFFFAOYSA-N
XLogP5.33
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one with MolForge

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Related Compounds

N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide
CID 160936505
(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
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
(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
N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152
[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate
CID 157494863
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 142406400
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
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
N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 135276298
(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one?
The IUPAC name of 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one (CID 159824289) is 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one.
What is the SMILES notation for 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one?
The canonical SMILES for 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one is Cc1nnc2c(NCCCCCC(=O)CC(C)C)nc3ccc(CC(=O)CC(C)C)cc3n12.
What is the InChIKey of 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one?
The InChIKey is NMQBRGNQBFSBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-17(2)13-21(32)9-7-6-8-12-27-25-26-30-29-19(5)31(26)24-16-20(10-11-23(24)28-25)15-22(33)14-18(3)4/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,27,28).
What are the key properties of 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one?
2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one has a molecular weight of 451.62 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one is sourced from PubChem (CID 159824289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).