2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione

C24H29N3O3 — CID 164618082

IUPAC2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O3/c1-30-20-9-7-8-19(18-20)26-16-14-25(15-17-26)12-5-2-6-13-27-23(28)21-10-3-4-11-22(21)24(27)29/h3-4,7-11,18H,2,5-6,12-17H2,1H3
InChIKeyYFEJBGVBMBXWMN-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.28
Rot. Bonds8

About 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione

2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione (PubChem CID 164618082) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione
PubChem CID164618082
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O3/c1-30-20-9-7-8-19(18-20)26-16-14-25(15-17-26)12-5-2-6-13-27-23(28)21-10-3-4-11-22(21)24(27)29/h3-4,7-11,18H,2,5-6,12-17H2,1H3
InChIKeyYFEJBGVBMBXWMN-UHFFFAOYSA-N
XLogP3.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione (CID 164618082) is 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione is COc1cccc(N2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione?
The InChIKey is YFEJBGVBMBXWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-20-9-7-8-19(18-20)26-16-14-25(15-17-26)12-5-2-6-13-27-23(28)21-10-3-4-11-22(21)24(27)29/h3-4,7-11,18H,2,5-6,12-17H2,1H3.
What are the key properties of 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione?
2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 164618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).