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

C27H28N4O4 — CID 23627894

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccn5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C27H28N4O4/c1-34-23-10-9-19(16-24(23)35-2)17-31-26(32)21-7-5-8-22(25(21)27(31)33)30-14-12-29(13-15-30)18-20-6-3-4-11-28-20/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyYFWNJQLZDCCEEP-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.22
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627894) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627894
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccn5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C27H28N4O4/c1-34-23-10-9-19(16-24(23)35-2)17-31-26(32)21-7-5-8-22(25(21)27(31)33)30-14-12-29(13-15-30)18-20-6-3-4-11-28-20/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyYFWNJQLZDCCEEP-UHFFFAOYSA-N
XLogP3.22
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627671
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole
CID 174578127
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
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
CID 110220840
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 159114735
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 23627894) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccn5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YFWNJQLZDCCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-23-10-9-19(16-24(23)35-2)17-31-26(32)21-7-5-8-22(25(21)27(31)33)30-14-12-29(13-15-30)18-20-6-3-4-11-28-20/h3-11,16H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 472.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).