(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid

C19H20N2O5 — CID 11653317

IUPAC(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C19H20N2O5/c1-2-4-15(19(25)26)21-17(23)12-6-3-5-11-14(20-9-10-22)8-7-13(16(11)12)18(21)24/h3,5-8,15,20,22H,2,4,9-10H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyDJCPNEXJEMXYKG-HNNXBMFYSA-N
MW356.38 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid

(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid (PubChem CID 11653317) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
PubChem CID11653317
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C19H20N2O5/c1-2-4-15(19(25)26)21-17(23)12-6-3-5-11-14(20-9-10-22)8-7-13(16(11)12)18(21)24/h3,5-8,15,20,22H,2,4,9-10H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyDJCPNEXJEMXYKG-HNNXBMFYSA-N
XLogP2.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
CID 135800915
(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid
CID 135800914
3-(2-hydroxyethylamino)benzo[b]phenalen-7-one
CID 12007934
6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
CID 12049294
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11625506
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The IUPAC name of (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid (CID 11653317) is (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The canonical SMILES for (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid is CCC[C@@H](C(=O)O)N1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O.
What is the InChIKey of (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The InChIKey is DJCPNEXJEMXYKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-4-15(19(25)26)21-17(23)12-6-3-5-11-14(20-9-10-22)8-7-13(16(11)12)18(21)24/h3,5-8,15,20,22H,2,4,9-10H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid is sourced from PubChem (CID 11653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).