3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid

C18H23N3O4 — CID 19417483

IUPAC3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid
SMILESCN1C(=O)CN(CCC(=O)O)C2=C1C=C(C#CCCCCN)CC2=O
InChIInChI=1S/C18H23N3O4/c1-20-14-10-13(6-4-2-3-5-8-19)11-15(22)18(14)21(12-16(20)23)9-7-17(24)25/h10H,2-3,5,7-9,11-12,19H2,1H3,(H,24,25)
InChIKeyPNKPIJASOJTLPM-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.48
Rot. Bonds6

About 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid

3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid (PubChem CID 19417483) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid
PubChem CID19417483
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid
SMILESCN1C(=O)CN(CCC(=O)O)C2=C1C=C(C#CCCCCN)CC2=O
InChIInChI=1S/C18H23N3O4/c1-20-14-10-13(6-4-2-3-5-8-19)11-15(22)18(14)21(12-16(20)23)9-7-17(24)25/h10H,2-3,5,7-9,11-12,19H2,1H3,(H,24,25)
InChIKeyPNKPIJASOJTLPM-UHFFFAOYSA-N
XLogP0.48
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid (CID 19417483) is 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid is CN1C(=O)CN(CCC(=O)O)C2=C1C=C(C#CCCCCN)CC2=O.
What is the InChIKey of 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid?
The InChIKey is PNKPIJASOJTLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-20-14-10-13(6-4-2-3-5-8-19)11-15(22)18(14)21(12-16(20)23)9-7-17(24)25/h10H,2-3,5,7-9,11-12,19H2,1H3,(H,24,25).
What are the key properties of 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid?
3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 19417483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).