5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C21H26BrN3O4 — CID 55922516

IUPAC5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCC(C)CCC(=O)N1CCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C21H26BrN3O4/c1-14(2)3-6-18(26)23-9-11-24(12-10-23)19(27)7-8-25-20(28)16-5-4-15(22)13-17(16)21(25)29/h4-5,13-14H,3,6-12H2,1-2H3
InChIKeyPDPFAZHAXDHZPW-UHFFFAOYSA-N
MW464.36 g/mol
LogP2.54
Rot. Bonds6

About 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 55922516) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID55922516
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCC(C)CCC(=O)N1CCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C21H26BrN3O4/c1-14(2)3-6-18(26)23-9-11-24(12-10-23)19(27)7-8-25-20(28)16-5-4-15(22)13-17(16)21(25)29/h4-5,13-14H,3,6-12H2,1-2H3
InChIKeyPDPFAZHAXDHZPW-UHFFFAOYSA-N
XLogP2.54
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 55922516) is 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is CC(C)CCC(=O)N1CCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is PDPFAZHAXDHZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-14(2)3-6-18(26)23-9-11-24(12-10-23)19(27)7-8-25-20(28)16-5-4-15(22)13-17(16)21(25)29/h4-5,13-14H,3,6-12H2,1-2H3.
What are the key properties of 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 464.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 55922516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).