4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H25N3O3 — CID 13304416

IUPAC4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C17H25N3O3/c1-18-4-6-19(7-5-18)9-13(21)10-20-16(22)14-11-2-3-12(8-11)15(14)17(20)23/h2-3,11-15,21H,4-10H2,1H3
InChIKeyGZJIPZIJRYANKD-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.60
Rot. Bonds4

About 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 13304416) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID13304416
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C17H25N3O3/c1-18-4-6-19(7-5-18)9-13(21)10-20-16(22)14-11-2-3-12(8-11)15(14)17(20)23/h2-3,11-15,21H,4-10H2,1H3
InChIKeyGZJIPZIJRYANKD-UHFFFAOYSA-N
XLogP-0.60
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 13304416) is 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GZJIPZIJRYANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-18-4-6-19(7-5-18)9-13(21)10-20-16(22)14-11-2-3-12(8-11)15(14)17(20)23/h2-3,11-15,21H,4-10H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 319.41 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 13304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).