5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

C21H29N5O2 — CID 53394003

IUPAC5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CCC(C=CC(O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C21H29N5O2/c27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)
InChIKeyJWYPJSNXPZTEHL-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.45
Rot. Bonds11

About 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (PubChem CID 53394003) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
PubChem CID53394003
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CCC(C=CC(O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C21H29N5O2/c27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)
InChIKeyJWYPJSNXPZTEHL-UHFFFAOYSA-N
XLogP2.45
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The IUPAC name of 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (CID 53394003) is 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The canonical SMILES for 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is O=C1CCC(C=CC(O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The InChIKey is JWYPJSNXPZTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25).
What are the key properties of 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one has a molecular weight of 383.50 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is sourced from PubChem (CID 53394003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).