(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one

C23H32INO2 — CID 134942836

IUPAC(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one
SMILESC=CCCCC[C@@H]1CC(I)=CN(CCCCCOCc2ccccc2)C1=O
InChIInChI=1S/C23H32INO2/c1-2-3-4-9-14-21-17-22(24)18-25(23(21)26)15-10-6-11-16-27-19-20-12-7-5-8-13-20/h2,5,7-8,12-13,18,21H,1,3-4,6,9-11,14-17,19H2/t21-/m1/s1
InChIKeyVNPFSVYMPWISLC-OAQYLSRUSA-N
MW481.42 g/mol
LogP6.24
Rot. Bonds13

About (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one

(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one (PubChem CID 134942836) has the molecular formula C23H32INO2 and a molecular weight of 481.42 g/mol. Its IUPAC name is (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one
PubChem CID134942836
Molecular FormulaC23H32INO2
Molecular Weight481.42 g/mol
Exact Mass481.15
IUPAC Name(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one
SMILESC=CCCCC[C@@H]1CC(I)=CN(CCCCCOCc2ccccc2)C1=O
InChIInChI=1S/C23H32INO2/c1-2-3-4-9-14-21-17-22(24)18-25(23(21)26)15-10-6-11-16-27-19-20-12-7-5-8-13-20/h2,5,7-8,12-13,18,21H,1,3-4,6,9-11,14-17,19H2/t21-/m1/s1
InChIKeyVNPFSVYMPWISLC-OAQYLSRUSA-N
XLogP6.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-yl]-2-phenyl-ethanone
CID 10549679
Cyclobutyl-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]methanone
CID 53037945
2-Cyclopentyl-1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]ethanone
CID 53150601
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one
CID 53150602
2-(3-Fluorophenyl)-1-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]ethanone
CID 53150623
1-(4-{2-[(3-Fluorobenzyl)oxy]ethyl}piperidino)-2-(2-fluorophenyl)-1-ethanone
CID 53150635
2-(4-Fluorophenyl)-1-(4-{2-[(3-fluorophenyl)methoxy]ethyl}piperidin-1-YL)ethan-1-one
CID 53150639
N-(2,4-dimethylphenyl)-2-methyl-5-[5-(pyrrolidin-1-ylcarbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53150651
2-Cyclopentyl-1-(4-{2-[(2-fluorobenzyl)oxy]ethyl}piperidino)-1-ethanone
CID 53150662
N-(2,5-difluorophenyl)-2-({6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl}thio)acetamide
CID 53150663
Cyclohex-3-en-1-yl-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 49669945
Cyclohexyl-[4-(2-phenylmethoxyethyl)piperidin-1-yl]methanone
CID 53037938

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one?
The IUPAC name of (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one (CID 134942836) is (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one is C=CCCCC[C@@H]1CC(I)=CN(CCCCCOCc2ccccc2)C1=O.
What is the InChIKey of (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one?
The InChIKey is VNPFSVYMPWISLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32INO2/c1-2-3-4-9-14-21-17-22(24)18-25(23(21)26)15-10-6-11-16-27-19-20-12-7-5-8-13-20/h2,5,7-8,12-13,18,21H,1,3-4,6,9-11,14-17,19H2/t21-/m1/s1.
What are the key properties of (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one?
(3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one has a molecular weight of 481.42 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hex-5-enyl-5-iodo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 134942836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).