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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Related Compounds

CID 344672
CID 344672
CID 804459
CID 804459
CID 46231002
CID 46231002
CID 46231057
CID 46231057
CID 721388
CID 721388
CID 973563
CID 973563
CID 2855849
CID 2855849
CID 665052
CID 665052
CID 9816958
CID 9816958
CID 21988622
CID 21988622
CID 44571971
CID 44571971
CID 139441794
CID 139441794

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).