2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione

C33H32N2O5 — CID 58389270

IUPAC2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C33H32N2O5/c36-26-13-14-28(29(37)19-26)35-32(38)27-7-4-8-30(31(27)33(35)39)40-21-23-11-9-22(10-12-23)20-34-17-15-25(16-18-34)24-5-2-1-3-6-24/h1-12,25,28H,13-21H2
InChIKeyOYYRAYMLGNOOTO-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.93
Rot. Bonds7

About 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58389270) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID58389270
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C33H32N2O5/c36-26-13-14-28(29(37)19-26)35-32(38)27-7-4-8-30(31(27)33(35)39)40-21-23-11-9-22(10-12-23)20-34-17-15-25(16-18-34)24-5-2-1-3-6-24/h1-12,25,28H,13-21H2
InChIKeyOYYRAYMLGNOOTO-UHFFFAOYSA-N
XLogP4.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-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-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58389270) is 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is OYYRAYMLGNOOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c36-26-13-14-28(29(37)19-26)35-32(38)27-7-4-8-30(31(27)33(35)39)40-21-23-11-9-22(10-12-23)20-34-17-15-25(16-18-34)24-5-2-1-3-6-24/h1-12,25,28H,13-21H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 536.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58389270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).