2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

C18H21IN4O4 — CID 155178131

IUPAC2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESCN1CCN(c2ccc3c(c2)C(=O)N(C(CCC=O)C(N)=O)C3=O)CC1I
InChIInChI=1S/C18H21IN4O4/c1-21-6-7-22(10-15(21)19)11-4-5-12-13(9-11)18(27)23(17(12)26)14(16(20)25)3-2-8-24/h4-5,8-9,14-15H,2-3,6-7,10H2,1H3,(H2,20,25)
InChIKeyJORLGBVLDOBOJK-UHFFFAOYSA-N
MW484.29 g/mol
LogP0.63
Rot. Bonds6

About 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (PubChem CID 155178131) has the molecular formula C18H21IN4O4 and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
PubChem CID155178131
Molecular FormulaC18H21IN4O4
Molecular Weight484.29 g/mol
Exact Mass484.06
IUPAC Name2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESCN1CCN(c2ccc3c(c2)C(=O)N(C(CCC=O)C(N)=O)C3=O)CC1I
InChIInChI=1S/C18H21IN4O4/c1-21-6-7-22(10-15(21)19)11-4-5-12-13(9-11)18(27)23(17(12)26)14(16(20)25)3-2-8-24/h4-5,8-9,14-15H,2-3,6-7,10H2,1H3,(H2,20,25)
InChIKeyJORLGBVLDOBOJK-UHFFFAOYSA-N
XLogP0.63
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (CID 155178131) is 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is CN1CCN(c2ccc3c(c2)C(=O)N(C(CCC=O)C(N)=O)C3=O)CC1I.
What is the InChIKey of 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The InChIKey is JORLGBVLDOBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN4O4/c1-21-6-7-22(10-15(21)19)11-4-5-12-13(9-11)18(27)23(17(12)26)14(16(20)25)3-2-8-24/h4-5,8-9,14-15H,2-3,6-7,10H2,1H3,(H2,20,25).
What are the key properties of 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide has a molecular weight of 484.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 155178131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).