methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate

C23H27NO4 — CID 69020325

IUPACmethyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
SMILESCOC(=O)CCCC#CCN1C(=O)CCCC1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20H,2,7,9,12-14,17-18H2,1H3
InChIKeyDOAHQLBJWVAVFP-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.08
Rot. Bonds8

About methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate

methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate (PubChem CID 69020325) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
PubChem CID69020325
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
SMILESCOC(=O)CCCC#CCN1C(=O)CCCC1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20H,2,7,9,12-14,17-18H2,1H3
InChIKeyDOAHQLBJWVAVFP-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
CID 66791198
(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
CID 173142866
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
CID 69020340
methyl 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020288
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
CID 58770094
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
CID 69022439

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate?
The IUPAC name of methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate (CID 69020325) is methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate.
What is the SMILES notation for methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate?
The canonical SMILES for methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate is COC(=O)CCCC#CCN1C(=O)CCCC1C=CC(=O)Cc1ccccc1.
What is the InChIKey of methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate?
The InChIKey is DOAHQLBJWVAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20H,2,7,9,12-14,17-18H2,1H3.
What are the key properties of methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate?
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate has a molecular weight of 381.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate is sourced from PubChem (CID 69020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).