1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one

C23H26N2O4 — CID 167175775

IUPAC1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
SMILESCc1cc(C#CC2CC2)cnc1C(C)n1ccc(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C23H26N2O4/c1-16-11-19(6-5-18-3-4-18)13-24-23(16)17(2)25-8-7-20(12-22(25)26)29-15-21-14-27-9-10-28-21/h7-8,11-13,17-18,21H,3-4,9-10,14-15H2,1-2H3/t17?,21-/m0/s1
InChIKeyLCGGOBXCYFMIKK-LFABVHOISA-N
MW394.47 g/mol
LogP2.72
Rot. Bonds5

About 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one

1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one (PubChem CID 167175775) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
PubChem CID167175775
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
SMILESCc1cc(C#CC2CC2)cnc1C(C)n1ccc(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C23H26N2O4/c1-16-11-19(6-5-18-3-4-18)13-24-23(16)17(2)25-8-7-20(12-22(25)26)29-15-21-14-27-9-10-28-21/h7-8,11-13,17-18,21H,3-4,9-10,14-15H2,1-2H3/t17?,21-/m0/s1
InChIKeyLCGGOBXCYFMIKK-LFABVHOISA-N
XLogP2.72
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one (CID 167175775) is 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one is Cc1cc(C#CC2CC2)cnc1C(C)n1ccc(OC[C@@H]2COCCO2)cc1=O.
What is the InChIKey of 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The InChIKey is LCGGOBXCYFMIKK-LFABVHOISA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-11-19(6-5-18-3-4-18)13-24-23(16)17(2)25-8-7-20(12-22(25)26)29-15-21-14-27-9-10-28-21/h7-8,11-13,17-18,21H,3-4,9-10,14-15H2,1-2H3/t17?,21-/m0/s1.
What are the key properties of 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one has a molecular weight of 394.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 167175775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).