(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one

C22H31N5O2 — CID 11429414

IUPAC(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H31N5O2/c28-20(17-18-9-4-3-5-10-18)15-14-19-11-8-13-22(29)27(19)16-7-2-1-6-12-21-23-25-26-24-21/h3-5,9-10,14-15,19-20,28H,1-2,6-8,11-13,16-17H2,(H,23,24,25,26)/b15-14+/t19-,20+/m1/s1
InChIKeyUHZBCRBPCIDGAJ-PVGHIGJASA-N
MW397.52 g/mol
LogP2.84
Rot. Bonds11

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

(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one (PubChem CID 11429414) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
PubChem CID11429414
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H31N5O2/c28-20(17-18-9-4-3-5-10-18)15-14-19-11-8-13-22(29)27(19)16-7-2-1-6-12-21-23-25-26-24-21/h3-5,9-10,14-15,19-20,28H,1-2,6-8,11-13,16-17H2,(H,23,24,25,26)/b15-14+/t19-,20+/m1/s1
InChIKeyUHZBCRBPCIDGAJ-PVGHIGJASA-N
XLogP2.84
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.84
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 (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The IUPAC name of (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one (CID 11429414) is (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one.
What is the SMILES notation for (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The canonical SMILES for (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one is O=C1CCC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The InChIKey is UHZBCRBPCIDGAJ-PVGHIGJASA-N. The full InChI is InChI=1S/C22H31N5O2/c28-20(17-18-9-4-3-5-10-18)15-14-19-11-8-13-22(29)27(19)16-7-2-1-6-12-21-23-25-26-24-21/h3-5,9-10,14-15,19-20,28H,1-2,6-8,11-13,16-17H2,(H,23,24,25,26)/b15-14+/t19-,20+/m1/s1.
What are the key properties of (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one has a molecular weight of 397.52 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one is sourced from PubChem (CID 11429414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).