2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C23H27N3O4 — CID 19572432

IUPAC2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C23H27N3O4/c27-21(25-14-12-24(13-15-25)17-18-7-6-16-30-18)10-2-1-5-11-26-22(28)19-8-3-4-9-20(19)23(26)29/h3-4,6-9,16H,1-2,5,10-15,17H2
InChIKeyGMYPIPISJFCJFN-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.78
Rot. Bonds8

About 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 19572432) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID19572432
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C23H27N3O4/c27-21(25-14-12-24(13-15-25)17-18-7-6-16-30-18)10-2-1-5-11-26-22(28)19-8-3-4-9-20(19)23(26)29/h3-4,6-9,16H,1-2,5,10-15,17H2
InChIKeyGMYPIPISJFCJFN-UHFFFAOYSA-N
XLogP2.78
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.78
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'}

Analyze 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
1-[4-(furan-2-ylmethyl)piperazin-1-yl]nonane-1,8-dione
CID 75394752
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
6-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)hexanamide
CID 647827
11-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)undecanamide
CID 8796994
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19329359
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 19572432) is 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is GMYPIPISJFCJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21(25-14-12-24(13-15-25)17-18-7-6-16-30-18)10-2-1-5-11-26-22(28)19-8-3-4-9-20(19)23(26)29/h3-4,6-9,16H,1-2,5,10-15,17H2.
What are the key properties of 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 19572432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).