N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide

C28H35N7O4 — CID 57325782

IUPACN-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide
SMILESCOc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCN)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37)
InChIKeyDLZJVASQJDLGMG-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.18
Rot. Bonds14

About N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide

N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide (PubChem CID 57325782) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide.

Molecular Properties

Compound NameN-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide
PubChem CID57325782
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC NameN-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide
SMILESCOc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCN)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37)
InChIKeyDLZJVASQJDLGMG-UHFFFAOYSA-N
XLogP3.18
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
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-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide?
The IUPAC name of N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide (CID 57325782) is N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide.
What is the SMILES notation for N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide?
The canonical SMILES for N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide is COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCN)nc4ccccc4n3c2=O)cc1.
What is the InChIKey of N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide?
The InChIKey is DLZJVASQJDLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37).
What are the key properties of N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide?
N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide has a molecular weight of 533.63 g/mol, XLogP of 3.18, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide is sourced from PubChem (CID 57325782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).