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

C29H31NO — CID 7243099

IUPAC(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
SMILESCCC[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/t22-,26-,27-,28-,29+/m0/s1
InChIKeyNRUFSPVVXJCGNK-HNTGQZGLSA-N
MW409.57 g/mol
LogP5.91
Rot. Bonds4

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

(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol (PubChem CID 7243099) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
PubChem CID7243099
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
SMILESCCC[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/t22-,26-,27-,28-,29+/m0/s1
InChIKeyNRUFSPVVXJCGNK-HNTGQZGLSA-N
XLogP5.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-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
3,4-dimethyl-2,6-diphenyl-5-propylpiperidin-4-ol;hydrochloride
CID 2879638
(2R,3R,4S,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887995
(2R,3R,4R,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887997
(2R,3R,4S,5R,6S)-3-methyl-2,6-diphenyl-4,5-dipropylpiperidin-4-ol
CID 6555448
(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11891407
(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
CID 41031072
2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
CID 52998404
(2S,3S,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 11877897
(2S,3S,5S,6S)-4-benzyl-3,5-dimethyl-2,6-diphenylpiperidin-4-ol
CID 7243060
(2S,3R,4R,5R,6R)-2,6-bis(4-chlorophenyl)-3,4-dimethyl-5-propylpiperidin-4-ol
CID 100875032
(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
CID 6602043

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol?
The IUPAC name of (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol (CID 7243099) is (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol?
The canonical SMILES for (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol is CCC[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol?
The InChIKey is NRUFSPVVXJCGNK-HNTGQZGLSA-N. The full InChI is InChI=1S/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/t22-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol?
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol has a molecular weight of 409.57 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol is sourced from PubChem (CID 7243099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).