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

C28H29N3O4 — CID 23627554

IUPAC4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C28H29N3O4/c1-34-24-12-11-21(17-25(24)35-2)19-31-27(32)22-9-6-10-23(26(22)28(31)33)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyFARHQDUFBHCIDC-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.82
Rot. Bonds7

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

4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 23627554) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID23627554
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C28H29N3O4/c1-34-24-12-11-21(17-25(24)35-2)19-31-27(32)22-9-6-10-23(26(22)28(31)33)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyFARHQDUFBHCIDC-UHFFFAOYSA-N
XLogP3.82
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (CID 23627554) is 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is FARHQDUFBHCIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-24-12-11-21(17-25(24)35-2)19-31-27(32)22-9-6-10-23(26(22)28(31)33)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 471.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 23627554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).