8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H39N3O — CID 10000890

IUPAC8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIInChI=1S/C25H39N3O/c29-24-25(28(21-26-24)23-15-11-8-12-16-23)17-19-27(20-18-25)22-13-9-6-4-2-1-3-5-7-10-14-22/h8,11-12,15-16,22H,1-7,9-10,13-14,17-21H2,(H,26,29)
InChIKeyHPUYYBZNPYKRMU-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.09
Rot. Bonds2

About 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10000890) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10000890
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIInChI=1S/C25H39N3O/c29-24-25(28(21-26-24)23-15-11-8-12-16-23)17-19-27(20-18-25)22-13-9-6-4-2-1-3-5-7-10-14-22/h8,11-12,15-16,22H,1-7,9-10,13-14,17-21H2,(H,26,29)
InChIKeyHPUYYBZNPYKRMU-UHFFFAOYSA-N
XLogP5.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10000890) is 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2.
What is the InChIKey of 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HPUYYBZNPYKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c29-24-25(28(21-26-24)23-15-11-8-12-16-23)17-19-27(20-18-25)22-13-9-6-4-2-1-3-5-7-10-14-22/h8,11-12,15-16,22H,1-7,9-10,13-14,17-21H2,(H,26,29).
What are the key properties of 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 397.61 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10000890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).