[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate

C26H37NO4 — CID 58481580

IUPAC[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate
SMILESCON1CCC(CC2CC(OC(=O)C(C)(C)C)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C26H37NO4/c1-16-12-17(2)22(18(3)13-16)23-21(31-25(29)26(4,5)6)15-20(24(23)28)14-19-8-10-27(30-7)11-9-19/h12-13,19-20H,8-11,14-15H2,1-7H3
InChIKeyONRWPJBASIKZNB-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.16
Rot. Bonds5

About [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate

[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate (PubChem CID 58481580) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate
PubChem CID58481580
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate
SMILESCON1CCC(CC2CC(OC(=O)C(C)(C)C)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C26H37NO4/c1-16-12-17(2)22(18(3)13-16)23-21(31-25(29)26(4,5)6)15-20(24(23)28)14-19-8-10-27(30-7)11-9-19/h12-13,19-20H,8-11,14-15H2,1-7H3
InChIKeyONRWPJBASIKZNB-UHFFFAOYSA-N
XLogP5.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate (CID 58481580) is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate is CON1CCC(CC2CC(OC(=O)C(C)(C)C)=C(c3c(C)cc(C)cc3C)C2=O)CC1.
What is the InChIKey of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ONRWPJBASIKZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-16-12-17(2)22(18(3)13-16)23-21(31-25(29)26(4,5)6)15-20(24(23)28)14-19-8-10-27(30-7)11-9-19/h12-13,19-20H,8-11,14-15H2,1-7H3.
What are the key properties of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate?
[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate has a molecular weight of 427.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).