1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one

C19H18ClN3O — CID 53493633

IUPAC1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)C1
InChIInChI=1S/C19H18ClN3O/c1-19(2)7-8-23(18(24)10-19)17-6-5-14(12-22-17)3-4-15-9-16(20)13-21-11-15/h5-6,9,11-13H,7-8,10H2,1-2H3
InChIKeyRTNMVIBTUPXHHL-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.68
Rot. Bonds1

About 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one

1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one (PubChem CID 53493633) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one
PubChem CID53493633
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)C1
InChIInChI=1S/C19H18ClN3O/c1-19(2)7-8-23(18(24)10-19)17-6-5-14(12-22-17)3-4-15-9-16(20)13-21-11-15/h5-6,9,11-13H,7-8,10H2,1-2H3
InChIKeyRTNMVIBTUPXHHL-UHFFFAOYSA-N
XLogP3.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one?
The IUPAC name of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one (CID 53493633) is 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one.
What is the SMILES notation for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one?
The canonical SMILES for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one is CC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)C1.
What is the InChIKey of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one?
The InChIKey is RTNMVIBTUPXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-19(2)7-8-23(18(24)10-19)17-6-5-14(12-22-17)3-4-15-9-16(20)13-21-11-15/h5-6,9,11-13H,7-8,10H2,1-2H3.
What are the key properties of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one?
1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one has a molecular weight of 339.83 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpiperidin-2-one is sourced from PubChem (CID 53493633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).