1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one

C18H28N2O4 — CID 122695336

IUPAC1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one
SMILESC=C1CCCN(CC(O)CCC(O)CN2CCCC(=C)C2=O)C1=O
InChIInChI=1S/C18H28N2O4/c1-13-5-3-9-19(17(13)23)11-15(21)7-8-16(22)12-20-10-4-6-14(2)18(20)24/h15-16,21-22H,1-12H2
InChIKeyISQJUWLZVHGBMU-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.85
Rot. Bonds7

About 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one

1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one (PubChem CID 122695336) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one.

Molecular Properties

Compound Name1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one
PubChem CID122695336
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one
SMILESC=C1CCCN(CC(O)CCC(O)CN2CCCC(=C)C2=O)C1=O
InChIInChI=1S/C18H28N2O4/c1-13-5-3-9-19(17(13)23)11-15(21)7-8-16(22)12-20-10-4-6-14(2)18(20)24/h15-16,21-22H,1-12H2
InChIKeyISQJUWLZVHGBMU-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one?
The IUPAC name of 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one (CID 122695336) is 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one.
What is the SMILES notation for 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one?
The canonical SMILES for 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one is C=C1CCCN(CC(O)CCC(O)CN2CCCC(=C)C2=O)C1=O.
What is the InChIKey of 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one?
The InChIKey is ISQJUWLZVHGBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13-5-3-9-19(17(13)23)11-15(21)7-8-16(22)12-20-10-4-6-14(2)18(20)24/h15-16,21-22H,1-12H2.
What are the key properties of 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one?
1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one has a molecular weight of 336.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one is sourced from PubChem (CID 122695336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).