N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide

C22H25N7O3 — CID 142406586

IUPACN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccccn3)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C22H25N7O3/c1-14-27-28-21-20(24-10-6-7-11-25-22(30)15-8-4-5-9-23-15)26-16-12-18(31-2)19(32-3)13-17(16)29(14)21/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,24,26)(H,25,30)
InChIKeyGHLKPOMZHVJBMR-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.62
Rot. Bonds9

About N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide

N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide (PubChem CID 142406586) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide
PubChem CID142406586
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccccn3)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C22H25N7O3/c1-14-27-28-21-20(24-10-6-7-11-25-22(30)15-8-4-5-9-23-15)26-16-12-18(31-2)19(32-3)13-17(16)29(14)21/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,24,26)(H,25,30)
InChIKeyGHLKPOMZHVJBMR-UHFFFAOYSA-N
XLogP2.62
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide (CID 142406586) is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide is COc1cc2nc(NCCCCNC(=O)c3ccccn3)c3nnc(C)n3c2cc1OC.
What is the InChIKey of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide?
The InChIKey is GHLKPOMZHVJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-27-28-21-20(24-10-6-7-11-25-22(30)15-8-4-5-9-23-15)26-16-12-18(31-2)19(32-3)13-17(16)29(14)21/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,24,26)(H,25,30).
What are the key properties of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide?
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 142406586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).