2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one

C27H47NO3 — CID 3753355

IUPAC2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3
InChIKeyKMQXDOWOGVSCSC-UHFFFAOYSA-N
MW433.68 g/mol
LogP6.07
Rot. Bonds13

About 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one

2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one (PubChem CID 3753355) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one
PubChem CID3753355
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3
InChIKeyKMQXDOWOGVSCSC-UHFFFAOYSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-[7-keto-7-(2-methylolpiperidino)heptyl]cyclopentanone
CID 16397324
(2R)-6-(2-cyclohex-2-en-1-ylcyclohexen-1-yl)-1-[4-(4-fluorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-6-hydroxy-2-propan-2-ylhexan-1-one
CID 143525057
15-Hydroxy-1-[2-(hydroxymethyl)-1-piperidinyl]prost-13-ene-1,9-dione
CID 168478022
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 21038357
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 21038359
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 21038400
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 21038524
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038527
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038530
5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038531
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038537
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038538

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one?
The IUPAC name of 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one (CID 3753355) is 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one?
The canonical SMILES for 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CCCC(C)(C)C1.
What is the InChIKey of 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one?
The InChIKey is KMQXDOWOGVSCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3.
What are the key properties of 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one?
2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one has a molecular weight of 433.68 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-(3-hydroxyoct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 3753355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).