1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one

C22H30N4O2 — CID 46903181

IUPAC1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-2-3-5-10-22(28)25-15-20(26-14-18(23-24-26)16-11-12-16)21(27)13-19(25)17-8-6-4-7-9-17/h4,6-9,14,16,19-21,27H,2-3,5,10-13,15H2,1H3/t19-,20-,21-/m1/s1
InChIKeyWMWAUVFKNWLWAX-NJDAHSKKSA-N
MW382.51 g/mol
LogP3.61
Rot. Bonds7

About 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one

1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one (PubChem CID 46903181) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
PubChem CID46903181
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-2-3-5-10-22(28)25-15-20(26-14-18(23-24-26)16-11-12-16)21(27)13-19(25)17-8-6-4-7-9-17/h4,6-9,14,16,19-21,27H,2-3,5,10-13,15H2,1H3/t19-,20-,21-/m1/s1
InChIKeyWMWAUVFKNWLWAX-NJDAHSKKSA-N
XLogP3.61
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one (CID 46903181) is 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The InChIKey is WMWAUVFKNWLWAX-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-2-3-5-10-22(28)25-15-20(26-14-18(23-24-26)16-11-12-16)21(27)13-19(25)17-8-6-4-7-9-17/h4,6-9,14,16,19-21,27H,2-3,5,10-13,15H2,1H3/t19-,20-,21-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one has a molecular weight of 382.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46903181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).