2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C23H23N3O5 — CID 108534205

IUPAC2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C23H23N3O5/c1-31-17-6-4-5-16(15-17)21(28)25-13-11-24(12-14-25)20(27)9-10-26-22(29)18-7-2-3-8-19(18)23(26)30/h2-8,15H,9-14H2,1H3
InChIKeyHPZSKUAYUZJVGY-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.67
Rot. Bonds5

About 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 108534205) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID108534205
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C23H23N3O5/c1-31-17-6-4-5-16(15-17)21(28)25-13-11-24(12-14-25)20(27)9-10-26-22(29)18-7-2-3-8-19(18)23(26)30/h2-8,15H,9-14H2,1H3
InChIKeyHPZSKUAYUZJVGY-UHFFFAOYSA-N
XLogP1.67
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
3-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980904
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-3-methoxybenzamide
CID 108550367
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
3-imidazol-1-yl-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70787388
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70743445
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 38047605
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 108534205) is 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is COc1cccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is HPZSKUAYUZJVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-31-17-6-4-5-16(15-17)21(28)25-13-11-24(12-14-25)20(27)9-10-26-22(29)18-7-2-3-8-19(18)23(26)30/h2-8,15H,9-14H2,1H3.
What are the key properties of 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 421.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 108534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).