7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid

C22H29NO4 — CID 162286159

IUPAC7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4/c24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-5,9-10,14-15,19H,1-2,6-8,11-13,16-17H2,(H,26,27)/t19-/m1/s1
InChIKeyNVXIRYKGWJCZNR-LJQANCHMSA-N
MW371.48 g/mol
LogP3.77
Rot. Bonds11

About 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid

7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid (PubChem CID 162286159) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
PubChem CID162286159
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4/c24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-5,9-10,14-15,19H,1-2,6-8,11-13,16-17H2,(H,26,27)/t19-/m1/s1
InChIKeyNVXIRYKGWJCZNR-LJQANCHMSA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
CID 173142866
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
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
methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
CID 66791198
4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
CID 162285370
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
CID 58828594
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
CID 142974159
2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 22720067
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid (CID 162286159) is 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(=O)Cc1ccccc1.
What is the InChIKey of 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid?
The InChIKey is NVXIRYKGWJCZNR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29NO4/c24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-5,9-10,14-15,19H,1-2,6-8,11-13,16-17H2,(H,26,27)/t19-/m1/s1.
What are the key properties of 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid?
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid is sourced from PubChem (CID 162286159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).