4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one

C15H17N3O3 — CID 63602305

IUPAC4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(C#CCCO)cn1
InChIInChI=1S/C15H17N3O3/c1-11-14(20)16-7-8-18(11)15(21)13-6-5-12(10-17-13)4-2-3-9-19/h5-6,10-11,19H,3,7-9H2,1H3,(H,16,20)
InChIKeyZEBXZXMNHAHSLB-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.22
Rot. Bonds2

About 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one

4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one (PubChem CID 63602305) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one
PubChem CID63602305
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(C#CCCO)cn1
InChIInChI=1S/C15H17N3O3/c1-11-14(20)16-7-8-18(11)15(21)13-6-5-12(10-17-13)4-2-3-9-19/h5-6,10-11,19H,3,7-9H2,1H3,(H,16,20)
InChIKeyZEBXZXMNHAHSLB-UHFFFAOYSA-N
XLogP-0.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one (CID 63602305) is 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1ccc(C#CCCO)cn1.
What is the InChIKey of 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one?
The InChIKey is ZEBXZXMNHAHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-14(20)16-7-8-18(11)15(21)13-6-5-12(10-17-13)4-2-3-9-19/h5-6,10-11,19H,3,7-9H2,1H3,(H,16,20).
What are the key properties of 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one?
4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 287.32 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63602305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).