tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron

C33H57FeN3O9 — CID 148668946

IUPACtris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron
SMILESCC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.[Fe]
InChIInChI=1S/3C11H19NO3.Fe/c3*1-8(2)10(14)7-11(15)12-5-3-9(13)4-6-12;/h3*7-9,13-14H,3-6H2,1-2H3;
InChIKeyYCFGLRMSIVNTAK-UHFFFAOYSA-N
MW695.68 g/mol
LogP3.20
Rot. Bonds6

About tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron

tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron (PubChem CID 148668946) has the molecular formula C33H57FeN3O9 and a molecular weight of 695.68 g/mol. Its IUPAC name is tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron.

Molecular Properties

Compound Nametris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron
PubChem CID148668946
Molecular FormulaC33H57FeN3O9
Molecular Weight695.68 g/mol
Exact Mass695.34
IUPAC Nametris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron
SMILESCC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.[Fe]
InChIInChI=1S/3C11H19NO3.Fe/c3*1-8(2)10(14)7-11(15)12-5-3-9(13)4-6-12;/h3*7-9,13-14H,3-6H2,1-2H3;
InChIKeyYCFGLRMSIVNTAK-UHFFFAOYSA-N
XLogP3.20
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron?
The IUPAC name of tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron (CID 148668946) is tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron.
What is the SMILES notation for tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron?
The canonical SMILES for tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron is CC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.CC(C)C(O)=CC(=O)N1CCC(O)CC1.[Fe].
What is the InChIKey of tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron?
The InChIKey is YCFGLRMSIVNTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19NO3.Fe/c3*1-8(2)10(14)7-11(15)12-5-3-9(13)4-6-12;/h3*7-9,13-14H,3-6H2,1-2H3;.
What are the key properties of tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron?
tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron has a molecular weight of 695.68 g/mol, XLogP of 3.20, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-hydroxy-1-(4-hydroxypiperidin-1-yl)-4-methylpent-2-en-1-one);iron is sourced from PubChem (CID 148668946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).