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

C25H31FN2O6 — CID 135019990

IUPACdiethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
SMILESCC#CCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h14,17H,5-6,8-13,15-16H2,1-3H3
InChIKeyWXNBBPPMRUWSQR-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.05
Rot. Bonds11

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

diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate (PubChem CID 135019990) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
PubChem CID135019990
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Namediethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
SMILESCC#CCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h14,17H,5-6,8-13,15-16H2,1-3H3
InChIKeyWXNBBPPMRUWSQR-UHFFFAOYSA-N
XLogP3.05
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate (CID 135019990) is diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate is CC#CCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The InChIKey is WXNBBPPMRUWSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h14,17H,5-6,8-13,15-16H2,1-3H3.
What are the key properties of diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate has a molecular weight of 474.53 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate is sourced from PubChem (CID 135019990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).