2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide

C27H32ClN7O3 — CID 142746120

IUPAC2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc(OCCN4CCOCC4)ccc3n12
InChIInChI=1S/C27H32ClN7O3/c1-19-32-33-26-25(29-10-4-5-11-30-27(36)21-6-2-3-7-22(21)28)31-23-18-20(8-9-24(23)35(19)26)38-17-14-34-12-15-37-16-13-34/h2-3,6-9,18H,4-5,10-17H2,1H3,(H,29,31)(H,30,36)
InChIKeyFVUXESITKHJFKJ-UHFFFAOYSA-N
MW538.05 g/mol
LogP3.57
Rot. Bonds11

About 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide

2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide (PubChem CID 142746120) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
PubChem CID142746120
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc(OCCN4CCOCC4)ccc3n12
InChIInChI=1S/C27H32ClN7O3/c1-19-32-33-26-25(29-10-4-5-11-30-27(36)21-6-2-3-7-22(21)28)31-23-18-20(8-9-24(23)35(19)26)38-17-14-34-12-15-37-16-13-34/h2-3,6-9,18H,4-5,10-17H2,1H3,(H,29,31)(H,30,36)
InChIKeyFVUXESITKHJFKJ-UHFFFAOYSA-N
XLogP3.57
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide with MolForge

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Related Compounds

3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate
CID 142406457
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]cyclopropanecarboxamide
CID 135276483
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
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide
CID 142745921
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
CID 147692388
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
N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 135276218
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
(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-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide (CID 142746120) is 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide is Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc(OCCN4CCOCC4)ccc3n12.
What is the InChIKey of 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The InChIKey is FVUXESITKHJFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-19-32-33-26-25(29-10-4-5-11-30-27(36)21-6-2-3-7-22(21)28)31-23-18-20(8-9-24(23)35(19)26)38-17-14-34-12-15-37-16-13-34/h2-3,6-9,18H,4-5,10-17H2,1H3,(H,29,31)(H,30,36).
What are the key properties of 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide has a molecular weight of 538.05 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide is sourced from PubChem (CID 142746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).