5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C18H22BrN3O3 — CID 56560672

IUPAC5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCN(C)C1CCCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C18H22BrN3O3/c1-20(2)13-4-3-8-21(11-13)16(23)7-9-22-17(24)14-6-5-12(19)10-15(14)18(22)25/h5-6,10,13H,3-4,7-9,11H2,1-2H3
InChIKeyYSQIMPBDKNEQEB-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.99
Rot. Bonds4

About 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 56560672) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID56560672
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCN(C)C1CCCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C18H22BrN3O3/c1-20(2)13-4-3-8-21(11-13)16(23)7-9-22-17(24)14-6-5-12(19)10-15(14)18(22)25/h5-6,10,13H,3-4,7-9,11H2,1-2H3
InChIKeyYSQIMPBDKNEQEB-UHFFFAOYSA-N
XLogP1.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.99
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-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 56560672) is 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is CN(C)C1CCCN(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C1.
What is the InChIKey of 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is YSQIMPBDKNEQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-20(2)13-4-3-8-21(11-13)16(23)7-9-22-17(24)14-6-5-12(19)10-15(14)18(22)25/h5-6,10,13H,3-4,7-9,11H2,1-2H3.
What are the key properties of 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 408.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 56560672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).