diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate

C25H31FN2O5 — CID 135019985

IUPACdiethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate
SMILESC=CCCC(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN2O5/c1-4-7-13-25(23(30)32-5-2,24(31)33-6-3)14-11-12-21-19(18-29)17-20(26)22(27-21)28-15-9-8-10-16-28/h4,17-18H,1,5-10,13-16H2,2-3H3
InChIKeyKPXZVBGLLDXRHJ-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.84
Rot. Bonds10

About diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate

diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate (PubChem CID 135019985) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate
PubChem CID135019985
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Namediethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate
SMILESC=CCCC(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN2O5/c1-4-7-13-25(23(30)32-5-2,24(31)33-6-3)14-11-12-21-19(18-29)17-20(26)22(27-21)28-15-9-8-10-16-28/h4,17-18H,1,5-10,13-16H2,2-3H3
InChIKeyKPXZVBGLLDXRHJ-UHFFFAOYSA-N
XLogP3.84
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate (CID 135019985) is diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate is C=CCCC(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate?
The InChIKey is KPXZVBGLLDXRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-4-7-13-25(23(30)32-5-2,24(31)33-6-3)14-11-12-21-19(18-29)17-20(26)22(27-21)28-15-9-8-10-16-28/h4,17-18H,1,5-10,13-16H2,2-3H3.
What are the key properties of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate?
diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate has a molecular weight of 458.53 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 135019985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).