4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C16H25N3O — CID 154688297

IUPAC4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=C/C=C\C(=C/C)CN1C(=O)CNC12CCN(C)CC2
InChIInChI=1S/C16H25N3O/c1-4-6-7-14(5-2)13-19-15(20)12-17-16(19)8-10-18(3)11-9-16/h4-7,17H,1,8-13H2,2-3H3/b7-6-,14-5+
InChIKeyCNVQQQITJFNUTF-WFRORPSUSA-N
MW275.40 g/mol
LogP1.53
Rot. Bonds4

About 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one

4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 154688297) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID154688297
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=C/C=C\C(=C/C)CN1C(=O)CNC12CCN(C)CC2
InChIInChI=1S/C16H25N3O/c1-4-6-7-14(5-2)13-19-15(20)12-17-16(19)8-10-18(3)11-9-16/h4-7,17H,1,8-13H2,2-3H3/b7-6-,14-5+
InChIKeyCNVQQQITJFNUTF-WFRORPSUSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 154688297) is 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one is C=C/C=C\C(=C/C)CN1C(=O)CNC12CCN(C)CC2.
What is the InChIKey of 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is CNVQQQITJFNUTF-WFRORPSUSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-6-7-14(5-2)13-19-15(20)12-17-16(19)8-10-18(3)11-9-16/h4-7,17H,1,8-13H2,2-3H3/b7-6-,14-5+.
What are the key properties of 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 275.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 154688297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).