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

C23H32N4O3 — CID 46902563

IUPAC1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H32N4O3/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)16-7-8-16)22(28)13-20(26)17-9-11-18(30-2)12-10-17/h9-12,14,16,20-22,28H,3-8,13,15H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyJARYLLDZOHMNFI-FSSWDIPSSA-N
MW412.53 g/mol
LogP3.62
Rot. Bonds8

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

1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one (PubChem CID 46902563) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
PubChem CID46902563
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H32N4O3/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)16-7-8-16)22(28)13-20(26)17-9-11-18(30-2)12-10-17/h9-12,14,16,20-22,28H,3-8,13,15H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyJARYLLDZOHMNFI-FSSWDIPSSA-N
XLogP3.62
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one (CID 46902563) is 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The InChIKey is JARYLLDZOHMNFI-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)16-7-8-16)22(28)13-20(26)17-9-11-18(30-2)12-10-17/h9-12,14,16,20-22,28H,3-8,13,15H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one has a molecular weight of 412.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46902563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).