ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate

C27H36FN3O5 — CID 69027114

About ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate

ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate (PubChem CID 69027114) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
• PubChem CID: 69027114
• Molecular Formula: C27H36FN3O5
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2O)C(=O)C1
• InChI: InChI=1S/C27H36FN3O5/c1-2-36-25(34)11-12-29-15-16-30(24(33)18-29)13-9-20-17-31(14-10-23(20)32)26(27(35)19-7-8-19)21-5-3-4-6-22(21)28/h3-6,9,19,23,26,32H,2,7-8,10-18H2,1H3
• InChIKey: ZKRQQNPEMDCHRV-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate (CID 69027114) is ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2O)C(=O)C1.

What is the InChIKey of ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The InChIKey is ZKRQQNPEMDCHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-2-36-25(34)11-12-29-15-16-30(24(33)18-29)13-9-20-17-31(14-10-23(20)32)26(27(35)19-7-8-19)21-5-3-4-6-22(21)28/h3-6,9,19,23,26,32H,2,7-8,10-18H2,1H3.

What are the key properties of ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate has a molecular weight of 501.60 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 69027114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).