3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one

C61H116N2O — CID 118197072

IUPAC3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCC3)CC2)CCC1=O
InChIInChI=1S/C61H116N2O/c1-58-59(48-49-60(58)64)63-56-52-61(53-57-63)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54-62-55-51-61/h62H,2-57H2,1H3
InChIKeyBEOLIFQARFQXAX-UHFFFAOYSA-N
MW893.61 g/mol
LogP20.03
Rot. Bonds1

About 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one

3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one (PubChem CID 118197072) has the molecular formula C61H116N2O and a molecular weight of 893.61 g/mol. Its IUPAC name is 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one
PubChem CID118197072
Molecular FormulaC61H116N2O
Molecular Weight893.61 g/mol
Exact Mass892.91
IUPAC Name3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCC3)CC2)CCC1=O
InChIInChI=1S/C61H116N2O/c1-58-59(48-49-60(58)64)63-56-52-61(53-57-63)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54-62-55-51-61/h62H,2-57H2,1H3
InChIKeyBEOLIFQARFQXAX-UHFFFAOYSA-N
XLogP20.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.61
LogP ≤ 520.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one (CID 118197072) is 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one is CC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCC3)CC2)CCC1=O.
What is the InChIKey of 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one?
The InChIKey is BEOLIFQARFQXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116N2O/c1-58-59(48-49-60(58)64)63-56-52-61(53-57-63)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54-62-55-51-61/h62H,2-57H2,1H3.
What are the key properties of 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one?
3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one has a molecular weight of 893.61 g/mol, XLogP of 20.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,55-diazaspiro[5.51]heptapentacontan-3-yl)-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 118197072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).