(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one

C24H27NO3 — CID 132821709

IUPAC(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC[C@H]2[C@@H](C)/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO3/c1-18(11-16-23(26)20-7-4-3-5-8-20)22-9-6-10-24(27)25(22)17-19-12-14-21(28-2)15-13-19/h3-5,7-8,11-16,18,22H,6,9-10,17H2,1-2H3/b16-11+/t18-,22-/m0/s1
InChIKeyDIGRYTHULGODDR-CNXSZJAVSA-N
MW377.48 g/mol
LogP4.65
Rot. Bonds7

About (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one

(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one (PubChem CID 132821709) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one
PubChem CID132821709
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC[C@H]2[C@@H](C)/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO3/c1-18(11-16-23(26)20-7-4-3-5-8-20)22-9-6-10-24(27)25(22)17-19-12-14-21(28-2)15-13-19/h3-5,7-8,11-16,18,22H,6,9-10,17H2,1-2H3/b16-11+/t18-,22-/m0/s1
InChIKeyDIGRYTHULGODDR-CNXSZJAVSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[(4-methoxyphenyl)methyl]-6-methylpiperidin-2-one;6-methylpiperidin-2-one
CID 159724380
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one (CID 132821709) is (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one is COc1ccc(CN2C(=O)CCC[C@H]2[C@@H](C)/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one?
The InChIKey is DIGRYTHULGODDR-CNXSZJAVSA-N. The full InChI is InChI=1S/C24H27NO3/c1-18(11-16-23(26)20-7-4-3-5-8-20)22-9-6-10-24(27)25(22)17-19-12-14-21(28-2)15-13-19/h3-5,7-8,11-16,18,22H,6,9-10,17H2,1-2H3/b16-11+/t18-,22-/m0/s1.
What are the key properties of (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one?
(6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one has a molecular weight of 377.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-methoxyphenyl)methyl]-6-[(E,2S)-5-oxo-5-phenylpent-3-en-2-yl]piperidin-2-one is sourced from PubChem (CID 132821709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).