(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione

C16H24N2O2 — CID 141257564

IUPAC(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione
SMILESCCC=CC(=O)/C(=C/C(=O)N1C[C@@H]2CN[C@@H](C2)C1)CC
InChIInChI=1S/C16H24N2O2/c1-3-5-6-15(19)13(4-2)8-16(20)18-10-12-7-14(11-18)17-9-12/h5-6,8,12,14,17H,3-4,7,9-11H2,1-2H3/b6-5?,13-8+/t12-,14-/m0/s1
InChIKeyJPJCWNYQCUWWBS-LGXOLTICSA-N
MW276.38 g/mol
LogP1.68
Rot. Bonds5

About (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione

(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione (PubChem CID 141257564) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione
PubChem CID141257564
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione
SMILESCCC=CC(=O)/C(=C/C(=O)N1C[C@@H]2CN[C@@H](C2)C1)CC
InChIInChI=1S/C16H24N2O2/c1-3-5-6-15(19)13(4-2)8-16(20)18-10-12-7-14(11-18)17-9-12/h5-6,8,12,14,17H,3-4,7,9-11H2,1-2H3/b6-5?,13-8+/t12-,14-/m0/s1
InChIKeyJPJCWNYQCUWWBS-LGXOLTICSA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione?
The IUPAC name of (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione (CID 141257564) is (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione.
What is the SMILES notation for (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione?
The canonical SMILES for (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione is CCC=CC(=O)/C(=C/C(=O)N1C[C@@H]2CN[C@@H](C2)C1)CC.
What is the InChIKey of (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione?
The InChIKey is JPJCWNYQCUWWBS-LGXOLTICSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-5-6-15(19)13(4-2)8-16(20)18-10-12-7-14(11-18)17-9-12/h5-6,8,12,14,17H,3-4,7,9-11H2,1-2H3/b6-5?,13-8+/t12-,14-/m0/s1.
What are the key properties of (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione?
(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione has a molecular weight of 276.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione is sourced from PubChem (CID 141257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).