2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione

C25H20N3O6- — CID 21143465

IUPAC2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione
SMILESCCC1(c2ccc(N3C(=O)c4cccc5cc(N([O-])O)cc(c45)C3=O)cc2)CCC(=O)NC1=O
InChIInChI=1S/C25H20N3O6/c1-2-25(11-10-20(29)26-24(25)32)15-6-8-16(9-7-15)27-22(30)18-5-3-4-14-12-17(28(33)34)13-19(21(14)18)23(27)31/h3-9,12-13,33H,2,10-11H2,1H3,(H,26,29,32)/q-1
InChIKeyLFYWZBODASIOOE-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione

2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione (PubChem CID 21143465) has the molecular formula C25H20N3O6- and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione
PubChem CID21143465
Molecular FormulaC25H20N3O6-
Molecular Weight458.45 g/mol
Exact Mass458.14
IUPAC Name2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione
SMILESCCC1(c2ccc(N3C(=O)c4cccc5cc(N([O-])O)cc(c45)C3=O)cc2)CCC(=O)NC1=O
InChIInChI=1S/C25H20N3O6/c1-2-25(11-10-20(29)26-24(25)32)15-6-8-16(9-7-15)27-22(30)18-5-3-4-14-12-17(28(33)34)13-19(21(14)18)23(27)31/h3-9,12-13,33H,2,10-11H2,1H3,(H,26,29,32)/q-1
InChIKeyLFYWZBODASIOOE-UHFFFAOYSA-N
XLogP3.42
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione (CID 21143465) is 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione is CCC1(c2ccc(N3C(=O)c4cccc5cc(N([O-])O)cc(c45)C3=O)cc2)CCC(=O)NC1=O.
What is the InChIKey of 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is LFYWZBODASIOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3O6/c1-2-25(11-10-20(29)26-24(25)32)15-6-8-16(9-7-15)27-22(30)18-5-3-4-14-12-17(28(33)34)13-19(21(14)18)23(27)31/h3-9,12-13,33H,2,10-11H2,1H3,(H,26,29,32)/q-1.
What are the key properties of 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione?
2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 458.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-[hydroxy(oxido)amino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 21143465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).