N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C16H17N3O5 — CID 11624098

IUPACN-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C16H17N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h3-4,8H,2,5-7H2,1H3,(H,17,20)(H,18,21)(H,19,23,24)
InChIKeyZHRVSZKDLXIFPF-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.38
Rot. Bonds6

About N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11624098) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11624098
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C16H17N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h3-4,8H,2,5-7H2,1H3,(H,17,20)(H,18,21)(H,19,23,24)
InChIKeyZHRVSZKDLXIFPF-UHFFFAOYSA-N
XLogP0.38
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11624098) is N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is CCCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is ZHRVSZKDLXIFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h3-4,8H,2,5-7H2,1H3,(H,17,20)(H,18,21)(H,19,23,24).
What are the key properties of N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 331.33 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11624098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).