(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol

C27H39NO — CID 11891407

IUPAC(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
SMILESCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC
InChIInChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/t21-,24-,25+,26+,27+/m0/s1
InChIKeyDRYQTNXMKBICIH-WMISLZHDSA-N
MW393.62 g/mol
LogP6.83
Rot. Bonds9

About (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol

(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol (PubChem CID 11891407) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
PubChem CID11891407
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
SMILESCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC
InChIInChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/t21-,24-,25+,26+,27+/m0/s1
InChIKeyDRYQTNXMKBICIH-WMISLZHDSA-N
XLogP6.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol?
The IUPAC name of (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol (CID 11891407) is (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol?
The canonical SMILES for (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol is CCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC.
What is the InChIKey of (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol?
The InChIKey is DRYQTNXMKBICIH-WMISLZHDSA-N. The full InChI is InChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/t21-,24-,25+,26+,27+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol?
(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol has a molecular weight of 393.62 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol is sourced from PubChem (CID 11891407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).