4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid

C28H25N3O7 — CID 10414142

IUPAC4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(COC(=O)CCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)
InChIKeyUYAHPJAYAPUFBJ-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.84
Rot. Bonds11

About 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid

4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid (PubChem CID 10414142) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
PubChem CID10414142
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(COC(=O)CCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)
InChIKeyUYAHPJAYAPUFBJ-UHFFFAOYSA-N
XLogP4.84
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
CID 57236716
[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
CID 22994845
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
CID 57083632
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
CID 21359233
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863

Frequently Asked Questions

What is the IUPAC name of 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid (CID 10414142) is 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(COC(=O)CCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid?
The InChIKey is UYAHPJAYAPUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36).
What are the key properties of 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid?
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid has a molecular weight of 515.52 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 10414142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).