2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione

C31H35N3O4 — CID 23627671

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(C(c5ccccc5)C(C)C)CC4)c3C2=O)cc1OC
InChIInChI=1S/C31H35N3O4/c1-21(2)29(23-9-6-5-7-10-23)33-17-15-32(16-18-33)25-12-8-11-24-28(25)31(36)34(30(24)35)20-22-13-14-26(37-3)27(19-22)38-4/h5-14,19,21,29H,15-18,20H2,1-4H3
InChIKeyRWZULKZFFFRPGS-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.02
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627671) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627671
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(C(c5ccccc5)C(C)C)CC4)c3C2=O)cc1OC
InChIInChI=1S/C31H35N3O4/c1-21(2)29(23-9-6-5-7-10-23)33-17-15-32(16-18-33)25-12-8-11-24-28(25)31(36)34(30(24)35)20-22-13-14-26(37-3)27(19-22)38-4/h5-14,19,21,29H,15-18,20H2,1-4H3
InChIKeyRWZULKZFFFRPGS-UHFFFAOYSA-N
XLogP5.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627431
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45209271
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 161055139
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 157132899
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 160827615
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
CID 90840344
N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide
CID 143506532

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione (CID 23627671) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(C(c5ccccc5)C(C)C)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is RWZULKZFFFRPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-21(2)29(23-9-6-5-7-10-23)33-17-15-32(16-18-33)25-12-8-11-24-28(25)31(36)34(30(24)35)20-22-13-14-26(37-3)27(19-22)38-4/h5-14,19,21,29H,15-18,20H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 513.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).