(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol

C23H34N4O2 — CID 46902594

IUPAC(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-13-26-16-23(28)22(27-15-20(24-25-27)17-7-8-17)14-21(26)18-9-11-19(29-2)12-10-18/h9-12,15,17,21-23,28H,3-8,13-14,16H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyZAUXEZACOUTYCB-VJBWXMMDSA-N
MW398.55 g/mol
LogP4.09
Rot. Bonds9

About (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol

(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol (PubChem CID 46902594) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol
PubChem CID46902594
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-13-26-16-23(28)22(27-15-20(24-25-27)17-7-8-17)14-21(26)18-9-11-19(29-2)12-10-18/h9-12,15,17,21-23,28H,3-8,13-14,16H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyZAUXEZACOUTYCB-VJBWXMMDSA-N
XLogP4.09
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.09
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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Related Compounds

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol
CID 46902532
(2R,4R,5R)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902627
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902727
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902732
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903079
1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
CID 46903171
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-4-(4-phenyltriazol-1-yl)butan-2-ol
CID 122180620
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-4-[4-(2-methoxyphenyl)triazol-1-yl]butan-2-ol
CID 122180621
CID 6636347
CID 6636347
1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176208
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
CID 46902563

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol (CID 46902594) is (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol is CCCCCCN1C[C@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol?
The InChIKey is ZAUXEZACOUTYCB-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-4-5-6-13-26-16-23(28)22(27-15-20(24-25-27)17-7-8-17)14-21(26)18-9-11-19(29-2)12-10-18/h9-12,15,17,21-23,28H,3-8,13-14,16H2,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol?
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol has a molecular weight of 398.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 46902594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).