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

C27H36FN3O5 — CID 69024294

IUPACethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2O)CC1=O
InChIInChI=1S/C27H36FN3O5/c1-2-36-25(34)11-14-30-16-15-29(18-24(30)33)12-9-20-17-31(13-10-23(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/b20-9-
InChIKeyVHEYQRQSUUIXRR-UKWGHVSLSA-N
MW501.60 g/mol
LogP1.94
Rot. Bonds10

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

ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate (PubChem CID 69024294) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
PubChem CID69024294
Molecular FormulaC27H36FN3O5
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Nameethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2O)CC1=O
InChIInChI=1S/C27H36FN3O5/c1-2-36-25(34)11-14-30-16-15-29(18-24(30)33)12-9-20-17-31(13-10-23(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/b20-9-
InChIKeyVHEYQRQSUUIXRR-UKWGHVSLSA-N
XLogP1.94
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate (CID 69024294) is ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2O)CC1=O.
What is the InChIKey of ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?
The InChIKey is VHEYQRQSUUIXRR-UKWGHVSLSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-2-36-25(34)11-14-30-16-15-29(18-24(30)33)12-9-20-17-31(13-10-23(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/b20-9-.
What are the key properties of ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?
ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-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-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 69024294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).