N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C20H17N3O6 — CID 11646889

IUPACN'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyCXBBLGYLOAZXJT-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.51
Rot. Bonds6

About N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11646889) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11646889
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC NameN'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyCXBBLGYLOAZXJT-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'}

Analyze N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide 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

N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
CID 24883488
4-amino-N-(2-methoxyphenyl)benzamide
CID 2317363
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11594984
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11702560
2-(2-Methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 1388836
N-(4-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11552973
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11609502
N-(3-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11654098
N-(3-Propoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11683258
N-(3-Ethoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11711242
5-(Dimethylamino)-2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]-1H-isoindole-1,3(2H)-dione
CID 44598684
5-(Dimethylamino)-2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-1H-isoindole-1,3(2H)-dione
CID 44598685

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11646889) is N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is CXBBLGYLOAZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28).
What are the key properties of N'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N'-(2-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'-(2-methoxyphenyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11646889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).