(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal

C23H30N2O3 — CID 89220931

IUPAC(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal
SMILESC=C(/C=C\C(=C/C)OC)c1oc(C2CCCNC2)nc1C(/C=C\CC=O)=C/C
InChIInChI=1S/C23H30N2O3/c1-5-18(10-7-8-15-26)21-22(17(3)12-13-20(6-2)27-4)28-23(25-21)19-11-9-14-24-16-19/h5-7,10,12-13,15,19,24H,3,8-9,11,14,16H2,1-2,4H3/b10-7-,13-12-,18-5+,20-6+
InChIKeyFOEFMBXHQWSXCZ-SDEBDQLQSA-N
MW382.50 g/mol
LogP4.81
Rot. Bonds9

About (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal

(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal (PubChem CID 89220931) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal.

Molecular Properties

Compound Name(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal
PubChem CID89220931
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal
SMILESC=C(/C=C\C(=C/C)OC)c1oc(C2CCCNC2)nc1C(/C=C\CC=O)=C/C
InChIInChI=1S/C23H30N2O3/c1-5-18(10-7-8-15-26)21-22(17(3)12-13-20(6-2)27-4)28-23(25-21)19-11-9-14-24-16-19/h5-7,10,12-13,15,19,24H,3,8-9,11,14,16H2,1-2,4H3/b10-7-,13-12-,18-5+,20-6+
InChIKeyFOEFMBXHQWSXCZ-SDEBDQLQSA-N
XLogP4.81
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal?
The IUPAC name of (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal (CID 89220931) is (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal.
What is the SMILES notation for (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal?
The canonical SMILES for (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal is C=C(/C=C\C(=C/C)OC)c1oc(C2CCCNC2)nc1C(/C=C\CC=O)=C/C.
What is the InChIKey of (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal?
The InChIKey is FOEFMBXHQWSXCZ-SDEBDQLQSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-18(10-7-8-15-26)21-22(17(3)12-13-20(6-2)27-4)28-23(25-21)19-11-9-14-24-16-19/h5-7,10,12-13,15,19,24H,3,8-9,11,14,16H2,1-2,4H3/b10-7-,13-12-,18-5+,20-6+.
What are the key properties of (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal?
(3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal has a molecular weight of 382.50 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2-piperidin-3-yl-1,3-oxazol-4-yl]hepta-3,5-dienal is sourced from PubChem (CID 89220931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).