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

C20H17N3O6 — CID 11654098

IUPACN-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H17N3O6/c1-29-13-4-2-3-11(9-13)21-16(24)7-8-17(25)22-12-5-6-14-15(10-12)18(26)20(28)23-19(14)27/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyOTSSFDPOZPHLHY-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.51
Rot. Bonds6

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

N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11654098) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11654098
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC NameN-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H17N3O6/c1-29-13-4-2-3-11(9-13)21-16(24)7-8-17(25)22-12-5-6-14-15(10-12)18(26)20(28)23-19(14)27/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyOTSSFDPOZPHLHY-UHFFFAOYSA-N
XLogP1.51
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11654098) is N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is COc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is OTSSFDPOZPHLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-29-13-4-2-3-11(9-13)21-16(24)7-8-17(25)22-12-5-6-14-15(10-12)18(26)20(28)23-19(14)27/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,25)(H,23,27,28).
What are the key properties of N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 395.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11654098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).