N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

C22H28N8O — CID 142406400

IUPACN-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-n4ccnc4)ccc3n12
InChIInChI=1S/C22H28N8O/c1-15(2)12-20(31)24-8-4-5-9-25-21-22-28-27-16(3)30(22)19-7-6-17(13-18(19)26-21)29-11-10-23-14-29/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H,24,31)(H,25,26)
InChIKeyUQTCXLZNBWFNEE-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.13
Rot. Bonds9

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

N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (PubChem CID 142406400) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
PubChem CID142406400
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC NameN-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-n4ccnc4)ccc3n12
InChIInChI=1S/C22H28N8O/c1-15(2)12-20(31)24-8-4-5-9-25-21-22-28-27-16(3)30(22)19-7-6-17(13-18(19)26-21)29-11-10-23-14-29/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H,24,31)(H,25,26)
InChIKeyUQTCXLZNBWFNEE-UHFFFAOYSA-N
XLogP3.13
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The IUPAC name of N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (CID 142406400) is N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is Cc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-n4ccnc4)ccc3n12.
What is the InChIKey of N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The InChIKey is UQTCXLZNBWFNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-15(2)12-20(31)24-8-4-5-9-25-21-22-28-27-16(3)30(22)19-7-6-17(13-18(19)26-21)29-11-10-23-14-29/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H,24,31)(H,25,26).
What are the key properties of N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide has a molecular weight of 420.52 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-imidazol-1-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 142406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).