3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one

C30H51NO3 — CID 3734923

IUPAC3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C30H51NO3/c1-5-6-9-12-25(32)17-15-23-16-18-27(33)26(23)13-10-7-8-11-14-28(34)31-22-30(4)20-24(31)19-29(2,3)21-30/h15,17,23-26,32H,5-14,16,18-22H2,1-4H3
InChIKeyAKGZGYCPEILHJF-UHFFFAOYSA-N
MW473.74 g/mol
LogP6.85
Rot. Bonds13

About 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one

3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one (PubChem CID 3734923) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
PubChem CID3734923
Molecular FormulaC30H51NO3
Molecular Weight473.74 g/mol
Exact Mass473.39
IUPAC Name3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C30H51NO3/c1-5-6-9-12-25(32)17-15-23-16-18-27(33)26(23)13-10-7-8-11-14-28(34)31-22-30(4)20-24(31)19-29(2,3)21-30/h15,17,23-26,32H,5-14,16,18-22H2,1-4H3
InChIKeyAKGZGYCPEILHJF-UHFFFAOYSA-N
XLogP6.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 56.85
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'}

Analyze 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one with MolForge

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Related Compounds

trans-(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-[7-oxo-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]heptyl]cyclopentan-1-one
CID 25424948
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
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
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 162999835

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one?
The IUPAC name of 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one (CID 3734923) is 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one.
What is the SMILES notation for 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one?
The canonical SMILES for 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one?
The InChIKey is AKGZGYCPEILHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO3/c1-5-6-9-12-25(32)17-15-23-16-18-27(33)26(23)13-10-7-8-11-14-28(34)31-22-30(4)20-24(31)19-29(2,3)21-30/h15,17,23-26,32H,5-14,16,18-22H2,1-4H3.
What are the key properties of 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one?
3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one has a molecular weight of 473.74 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one is sourced from PubChem (CID 3734923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).