[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

C23H25N5O3 — CID 24819246

IUPAC[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESC=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C23H25N5O3/c1-3-10-23(11-4-2)12-5-13-27(23)22(29)21-14-20(31-26-21)15-30-19-8-6-18(7-9-19)28-17-24-16-25-28/h3-4,6-9,14,16-17H,1-2,5,10-13,15H2
InChIKeyZUFNJOVMDFHZCE-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.96
Rot. Bonds9

About [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24819246) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24819246
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESC=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C23H25N5O3/c1-3-10-23(11-4-2)12-5-13-27(23)22(29)21-14-20(31-26-21)15-30-19-8-6-18(7-9-19)28-17-24-16-25-28/h3-4,6-9,14,16-17H,1-2,5,10-13,15H2
InChIKeyZUFNJOVMDFHZCE-UHFFFAOYSA-N
XLogP3.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24819246) is [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1.
What is the InChIKey of [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is ZUFNJOVMDFHZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-10-23(11-4-2)12-5-13-27(23)22(29)21-14-20(31-26-21)15-30-19-8-6-18(7-9-19)28-17-24-16-25-28/h3-4,6-9,14,16-17H,1-2,5,10-13,15H2.
What are the key properties of [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 419.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24819246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).