6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide

C21H25N3O4 — CID 155537473

IUPAC6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
SMILESCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIInChI=1S/C21H25N3O4/c1-2-12-22-17-11-10-16-19-14(17)7-6-8-15(19)20(26)24(21(16)27)13-5-3-4-9-18(25)23-28/h6-8,10-11,22,28H,2-5,9,12-13H2,1H3,(H,23,25)
InChIKeyUODZPFZHXUXNPW-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.32
Rot. Bonds9

About 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide

6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide (PubChem CID 155537473) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
PubChem CID155537473
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
SMILESCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIInChI=1S/C21H25N3O4/c1-2-12-22-17-11-10-16-19-14(17)7-6-8-15(19)20(26)24(21(16)27)13-5-3-4-9-18(25)23-28/h6-8,10-11,22,28H,2-5,9,12-13H2,1H3,(H,23,25)
InChIKeyUODZPFZHXUXNPW-UHFFFAOYSA-N
XLogP3.32
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
CID 178067786

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide (CID 155537473) is 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide is CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O.
What is the InChIKey of 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The InChIKey is UODZPFZHXUXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-12-22-17-11-10-16-19-14(17)7-6-8-15(19)20(26)24(21(16)27)13-5-3-4-9-18(25)23-28/h6-8,10-11,22,28H,2-5,9,12-13H2,1H3,(H,23,25).
What are the key properties of 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide has a molecular weight of 383.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 155537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).