(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol

C28H29NO — CID 7243028

IUPAC(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
SMILESC[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/t21-,22+,26-,27+,28?
InChIKeyHMVLFUWQWMPWKQ-LDPVYDQSSA-N
MW395.55 g/mol
LogP5.47
Rot. Bonds2

About (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol

(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol (PubChem CID 7243028) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
PubChem CID7243028
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
SMILESC[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/t21-,22+,26-,27+,28?
InChIKeyHMVLFUWQWMPWKQ-LDPVYDQSSA-N
XLogP5.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol with MolForge

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Related Compounds

(2S,3R,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7108613
(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
CID 6602043
(2R,3S,5S,6S)-4-benzyl-1,3,5-trimethyl-2,6-diphenylpiperidin-4-ol
CID 7358357
(2S,3S,5R,6R)-1,3,5-trimethyl-2,6-diphenyl-4-propan-2-ylpiperidin-4-ol
CID 7112212
(2R,3R,5R,6R)-1,3,5-trimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 124823280
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
CID 7243099
(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
CID 100865828
(2S,3S,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
CID 98341597
(2S,3S,4R,6S)-1,3-dimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 11904896
(4R,5S)-1,5-dimethyl-4-phenyl-3-(2-phenylethynyl)imidazolidin-2-one
CID 71359946
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
4-hydroxy-1,3-dimethyl-2-phenylpiperidine-4-carbonitrile
CID 608965

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol?
The IUPAC name of (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol (CID 7243028) is (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol.
What is the SMILES notation for (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol?
The canonical SMILES for (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol is C[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1.
What is the InChIKey of (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol?
The InChIKey is HMVLFUWQWMPWKQ-LDPVYDQSSA-N. The full InChI is InChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/t21-,22+,26-,27+,28?.
What are the key properties of (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol?
(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol has a molecular weight of 395.55 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol is sourced from PubChem (CID 7243028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).