2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione

C24H23NO4 — CID 139356768

IUPAC2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione
SMILESC=C(Cc1ccccc1)C(=O)CCC(C(C)=O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C24H23NO4/c1-16(14-18-8-4-3-5-9-18)22(27)13-12-21(17(2)26)25-23(28)15-19-10-6-7-11-20(19)24(25)29/h3-11,21H,1,12-15H2,2H3
InChIKeyJIQFYUPZXCMGMJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.32
Rot. Bonds8

About 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione

2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione (PubChem CID 139356768) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione
PubChem CID139356768
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione
SMILESC=C(Cc1ccccc1)C(=O)CCC(C(C)=O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C24H23NO4/c1-16(14-18-8-4-3-5-9-18)22(27)13-12-21(17(2)26)25-23(28)15-19-10-6-7-11-20(19)24(25)29/h3-11,21H,1,12-15H2,2H3
InChIKeyJIQFYUPZXCMGMJ-UHFFFAOYSA-N
XLogP3.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione (CID 139356768) is 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione is C=C(Cc1ccccc1)C(=O)CCC(C(C)=O)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is JIQFYUPZXCMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16(14-18-8-4-3-5-9-18)22(27)13-12-21(17(2)26)25-23(28)15-19-10-6-7-11-20(19)24(25)29/h3-11,21H,1,12-15H2,2H3.
What are the key properties of 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione?
2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 139356768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).