3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one

C16H19N3O2 — CID 53015289

IUPAC3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one
SMILESCCC(=O)N1CCCC2(C1)N=C(c1ccccc1)C(=O)N2
InChIInChI=1S/C16H19N3O2/c1-2-13(20)19-10-6-9-16(11-19)17-14(15(21)18-16)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,21)
InChIKeyBYEMORAJNYKIDB-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.33
Rot. Bonds2

About 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one

3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53015289) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53015289
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one
SMILESCCC(=O)N1CCCC2(C1)N=C(c1ccccc1)C(=O)N2
InChIInChI=1S/C16H19N3O2/c1-2-13(20)19-10-6-9-16(11-19)17-14(15(21)18-16)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,21)
InChIKeyBYEMORAJNYKIDB-UHFFFAOYSA-N
XLogP1.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one (CID 53015289) is 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one is CCC(=O)N1CCCC2(C1)N=C(c1ccccc1)C(=O)N2.
What is the InChIKey of 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is BYEMORAJNYKIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-13(20)19-10-6-9-16(11-19)17-14(15(21)18-16)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,21).
What are the key properties of 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 285.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-9-propanoyl-1,4,9-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53015289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).