(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one

C23H33N5O4 — CID 162011918

IUPAC(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
SMILESCOCCOc1ccc2c(c1)nc(NCCCCCC(=O)[C@@H](O)C(C)C)c1nnc(C)n12
InChIInChI=1S/C23H33N5O4/c1-15(2)21(30)20(29)8-6-5-7-11-24-22-23-27-26-16(3)28(23)19-10-9-17(14-18(19)25-22)32-13-12-31-4/h9-10,14-15,21,30H,5-8,11-13H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyPHAIJAOGEHEHEA-NRFANRHFSA-N
MW443.55 g/mol
LogP3.17
Rot. Bonds13

About (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one

(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one (PubChem CID 162011918) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
PubChem CID162011918
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
SMILESCOCCOc1ccc2c(c1)nc(NCCCCCC(=O)[C@@H](O)C(C)C)c1nnc(C)n12
InChIInChI=1S/C23H33N5O4/c1-15(2)21(30)20(29)8-6-5-7-11-24-22-23-27-26-16(3)28(23)19-10-9-17(14-18(19)25-22)32-13-12-31-4/h9-10,14-15,21,30H,5-8,11-13H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyPHAIJAOGEHEHEA-NRFANRHFSA-N
XLogP3.17
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one with MolForge

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Related Compounds

(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
(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
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
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
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927
(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
(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-(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
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one?
The IUPAC name of (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) is (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one.
What is the SMILES notation for (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one?
The canonical SMILES for (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one is COCCOc1ccc2c(c1)nc(NCCCCCC(=O)[C@@H](O)C(C)C)c1nnc(C)n12.
What is the InChIKey of (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one?
The InChIKey is PHAIJAOGEHEHEA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-15(2)21(30)20(29)8-6-5-7-11-24-22-23-27-26-16(3)28(23)19-10-9-17(14-18(19)25-22)32-13-12-31-4/h9-10,14-15,21,30H,5-8,11-13H2,1-4H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one?
(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one has a molecular weight of 443.55 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one is sourced from PubChem (CID 162011918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).