3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid

C19H18N2O5 — CID 119351013

IUPAC3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H18N2O5/c22-15(20-10-9-16(23)24)8-3-11-21-18(25)13-6-1-4-12-5-2-7-14(17(12)13)19(21)26/h1-2,4-7H,3,8-11H2,(H,20,22)(H,23,24)
InChIKeyUAQFEUJDDQJKAO-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.81
Rot. Bonds7

About 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid

3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid (PubChem CID 119351013) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
PubChem CID119351013
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H18N2O5/c22-15(20-10-9-16(23)24)8-3-11-21-18(25)13-6-1-4-12-5-2-7-14(17(12)13)19(21)26/h1-2,4-7H,3,8-11H2,(H,20,22)(H,23,24)
InChIKeyUAQFEUJDDQJKAO-UHFFFAOYSA-N
XLogP1.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770177
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594242
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid (CID 119351013) is 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid?
The InChIKey is UAQFEUJDDQJKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-15(20-10-9-16(23)24)8-3-11-21-18(25)13-6-1-4-12-5-2-7-14(17(12)13)19(21)26/h1-2,4-7H,3,8-11H2,(H,20,22)(H,23,24).
What are the key properties of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid?
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid has a molecular weight of 354.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 119351013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).