6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C16H21N5O4 — CID 160828649

IUPAC6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(n3cc(C(=O)COCCC)nn3)=CC1C2
InChIInChI=1S/C16H21N5O4/c1-3-5-24-11-15(22)14-10-20(18-17-14)12-7-13-9-19(8-12)16(23)21(13)25-6-4-2/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyNKXAOFGDZXCXQM-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.97
Rot. Bonds9

About 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 160828649) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID160828649
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(n3cc(C(=O)COCCC)nn3)=CC1C2
InChIInChI=1S/C16H21N5O4/c1-3-5-24-11-15(22)14-10-20(18-17-14)12-7-13-9-19(8-12)16(23)21(13)25-6-4-2/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyNKXAOFGDZXCXQM-UHFFFAOYSA-N
XLogP0.97
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 159557346
[3-[4-[2-(2-Aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 159557347
6-Hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 160828648

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 160828649) is 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(n3cc(C(=O)COCCC)nn3)=CC1C2.
What is the InChIKey of 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is NKXAOFGDZXCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-5-24-11-15(22)14-10-20(18-17-14)12-7-13-9-19(8-12)16(23)21(13)25-6-4-2/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 347.38 g/mol, XLogP of 0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 160828649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).