4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid

C23H31N3O3 — CID 71462951

IUPAC4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyYFQNCPFXYSSUEF-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.07
Rot. Bonds11

About 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid

4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid (PubChem CID 71462951) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid
PubChem CID71462951
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyYFQNCPFXYSSUEF-UHFFFAOYSA-N
XLogP4.07
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid (CID 71462951) is 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid is O=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid?
The InChIKey is YFQNCPFXYSSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid?
4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]butanoic acid is sourced from PubChem (CID 71462951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).