4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C25H29N3O5 — CID 56855976

IUPAC4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(CC3CCCO3)C4=O)CC2)cc1O
InChIInChI=1S/C25H29N3O5/c1-32-22-8-7-17(14-21(22)29)15-26-9-11-27(12-10-26)20-6-2-5-19-23(20)25(31)28(24(19)30)16-18-4-3-13-33-18/h2,5-8,14,18,29H,3-4,9-13,15-16H2,1H3
InChIKeyRIPVITNYVDQRPR-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 56855976) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID56855976
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(CC3CCCO3)C4=O)CC2)cc1O
InChIInChI=1S/C25H29N3O5/c1-32-22-8-7-17(14-21(22)29)15-26-9-11-27(12-10-26)20-6-2-5-19-23(20)25(31)28(24(19)30)16-18-4-3-13-33-18/h2,5-8,14,18,29H,3-4,9-13,15-16H2,1H3
InChIKeyRIPVITNYVDQRPR-UHFFFAOYSA-N
XLogP2.50
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)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

Related Compounds

4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42436207
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 56855976) is 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CC3CCCO3)C4=O)CC2)cc1O.
What is the InChIKey of 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is RIPVITNYVDQRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-32-22-8-7-17(14-21(22)29)15-26-9-11-27(12-10-26)20-6-2-5-19-23(20)25(31)28(24(19)30)16-18-4-3-13-33-18/h2,5-8,14,18,29H,3-4,9-13,15-16H2,1H3.
What are the key properties of 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 451.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 56855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).