7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide

C29H45NO4 — CID 3664333

IUPAC7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C29H45NO4/c1-3-4-7-10-25(31)17-15-24-16-20-28(32)27(24)11-8-5-6-9-12-29(33)30-22-21-23-13-18-26(34-2)19-14-23/h13-15,17-19,24-25,27,31H,3-12,16,20-22H2,1-2H3,(H,30,33)
InChIKeyRIXBDEMMKVCRIM-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.79
Rot. Bonds17

About 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide

7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide (PubChem CID 3664333) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide.

Molecular Properties

Compound Name7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
PubChem CID3664333
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C29H45NO4/c1-3-4-7-10-25(31)17-15-24-16-20-28(32)27(24)11-8-5-6-9-12-29(33)30-22-21-23-13-18-26(34-2)19-14-23/h13-15,17-19,24-25,27,31H,3-12,16,20-22H2,1-2H3,(H,30,33)
InChIKeyRIXBDEMMKVCRIM-UHFFFAOYSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
CID 162907903
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
CID 163169235
methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
CID 163169238
N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
CID 163153226
N-(2-hydroxyethyl)-7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide
CID 53394119
trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 71964303
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 162941102

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide?
The IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide (CID 3664333) is 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide.
What is the SMILES notation for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide?
The canonical SMILES for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide?
The InChIKey is RIXBDEMMKVCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-3-4-7-10-25(31)17-15-24-16-20-28(32)27(24)11-8-5-6-9-12-29(33)30-22-21-23-13-18-26(34-2)19-14-23/h13-15,17-19,24-25,27,31H,3-12,16,20-22H2,1-2H3,(H,30,33).
What are the key properties of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide?
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide has a molecular weight of 471.68 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide is sourced from PubChem (CID 3664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).