2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione

C24H25BrN2O4 — CID 22675394

IUPAC2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCC(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C24H25BrN2O4/c25-20-14-22-21(30-15-31-22)13-17(20)12-16-6-10-26(11-7-16)8-3-9-27-23(28)18-4-1-2-5-19(18)24(27)29/h1-2,4-5,13-14,16H,3,6-12,15H2
InChIKeyXLTDASSRBIEPQX-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.12
Rot. Bonds6

About 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 22675394) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione
PubChem CID22675394
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCC(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C24H25BrN2O4/c25-20-14-22-21(30-15-31-22)13-17(20)12-16-6-10-26(11-7-16)8-3-9-27-23(28)18-4-1-2-5-19(18)24(27)29/h1-2,4-5,13-14,16H,3,6-12,15H2
InChIKeyXLTDASSRBIEPQX-UHFFFAOYSA-N
XLogP4.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione (CID 22675394) is 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCC(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is XLTDASSRBIEPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c25-20-14-22-21(30-15-31-22)13-17(20)12-16-6-10-26(11-7-16)8-3-9-27-23(28)18-4-1-2-5-19(18)24(27)29/h1-2,4-5,13-14,16H,3,6-12,15H2.
What are the key properties of 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 485.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 22675394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).