4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one

C39H36N4O3 — CID 162124787

IUPAC4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
SMILESCC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1.O=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C20H20N2O.C19H16N2O2/c1-20(2)12-13-22(19(23)14-20)18-11-10-17(15-21-18)9-8-16-6-4-3-5-7-16;22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h3-7,10-11,15H,12-14H2,1-2H3;1-5,8-9,11H,10,12-14H2
InChIKeyZHWOCDWCIUNDPX-UHFFFAOYSA-N
MW608.74 g/mol
LogP5.87
Rot. Bonds2

About 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one

4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 162124787) has the molecular formula C39H36N4O3 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID162124787
Molecular FormulaC39H36N4O3
Molecular Weight608.74 g/mol
Exact Mass608.28
IUPAC Name4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
SMILESCC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1.O=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C20H20N2O.C19H16N2O2/c1-20(2)12-13-22(19(23)14-20)18-11-10-17(15-21-18)9-8-16-6-4-3-5-7-16;22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h3-7,10-11,15H,12-14H2,1-2H3;1-5,8-9,11H,10,12-14H2
InChIKeyZHWOCDWCIUNDPX-UHFFFAOYSA-N
XLogP5.87
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67437322
3,3-dimethyl-1-[5-(2-trimethylsilylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 141314261
2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
CID 152538841
5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
CID 149195244
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one;6-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 160777512
3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 53494298
3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one
CID 123650612
8-(dimethylamino)-2-(5-methylpyrazin-2-yl)-8-phenyl-2-azaspiro[4.5]decan-3-one
CID 118666554

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one (CID 162124787) is 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one is CC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1.O=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is ZHWOCDWCIUNDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C19H16N2O2/c1-20(2)12-13-22(19(23)14-20)18-11-10-17(15-21-18)9-8-16-6-4-3-5-7-16;22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h3-7,10-11,15H,12-14H2,1-2H3;1-5,8-9,11H,10,12-14H2.
What are the key properties of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 608.74 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 162124787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).