1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one

C15H21N3O — CID 135265142

IUPAC1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC#C/C=C\C(=C/C)N1CNC(=O)C12CCN(C)CC2
InChIInChI=1S/C15H21N3O/c1-4-6-7-13(5-2)18-12-16-14(19)15(18)8-10-17(3)11-9-15/h1,5-7H,8-12H2,2-3H3,(H,16,19)/b7-6-,13-5+
InChIKeyHJIKBMWBJVGXLM-ZQNRWWJISA-N
MW259.35 g/mol
LogP0.93
Rot. Bonds2

About 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one

1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 135265142) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID135265142
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC#C/C=C\C(=C/C)N1CNC(=O)C12CCN(C)CC2
InChIInChI=1S/C15H21N3O/c1-4-6-7-13(5-2)18-12-16-14(19)15(18)8-10-17(3)11-9-15/h1,5-7H,8-12H2,2-3H3,(H,16,19)/b7-6-,13-5+
InChIKeyHJIKBMWBJVGXLM-ZQNRWWJISA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 135265142) is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one is C#C/C=C\C(=C/C)N1CNC(=O)C12CCN(C)CC2.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HJIKBMWBJVGXLM-ZQNRWWJISA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-6-7-13(5-2)18-12-16-14(19)15(18)8-10-17(3)11-9-15/h1,5-7H,8-12H2,2-3H3,(H,16,19)/b7-6-,13-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 259.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 135265142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).