4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid

C24H34N4O4 — CID 129120567

IUPAC4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=N/C(=C\C=C(/C)OCC1CCN(c2nc(C(C)C)no2)CC1)C1=CCC(C(=O)O)CC1
InChIInChI=1S/C24H34N4O4/c1-16(2)22-26-24(32-27-22)28-13-11-18(12-14-28)15-31-17(3)5-10-21(25-4)19-6-8-20(9-7-19)23(29)30/h5-6,10,16,18,20H,4,7-9,11-15H2,1-3H3,(H,29,30)/b17-5+,21-10-
InChIKeyCBLRDXASEVGNJH-MKJVOTPLSA-N
MW442.56 g/mol
LogP4.73
Rot. Bonds9

About 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid

4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129120567) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129120567
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=N/C(=C\C=C(/C)OCC1CCN(c2nc(C(C)C)no2)CC1)C1=CCC(C(=O)O)CC1
InChIInChI=1S/C24H34N4O4/c1-16(2)22-26-24(32-27-22)28-13-11-18(12-14-28)15-31-17(3)5-10-21(25-4)19-6-8-20(9-7-19)23(29)30/h5-6,10,16,18,20H,4,7-9,11-15H2,1-3H3,(H,29,30)/b17-5+,21-10-
InChIKeyCBLRDXASEVGNJH-MKJVOTPLSA-N
XLogP4.73
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid (CID 129120567) is 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid is C=N/C(=C\C=C(/C)OCC1CCN(c2nc(C(C)C)no2)CC1)C1=CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CBLRDXASEVGNJH-MKJVOTPLSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16(2)22-26-24(32-27-22)28-13-11-18(12-14-28)15-31-17(3)5-10-21(25-4)19-6-8-20(9-7-19)23(29)30/h5-6,10,16,18,20H,4,7-9,11-15H2,1-3H3,(H,29,30)/b17-5+,21-10-.
What are the key properties of 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid?
4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-(methylideneamino)-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]penta-1,3-dienyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129120567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).