(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol

C30H33NO3 — CID 41031072

IUPAC(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
SMILESCCC[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C30H33NO3/c1-4-8-27-29(24-13-17-26(34-3)18-14-24)31-28(23-11-15-25(33-2)16-12-23)21-30(27,32)20-19-22-9-6-5-7-10-22/h5-7,9-18,27-29,31-32H,4,8,21H2,1-3H3/t27-,28-,29-,30+/m0/s1
InChIKeyBKJQDSATKUPWJM-GCXHJFECSA-N
MW455.60 g/mol
LogP5.68
Rot. Bonds6

About (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol

(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol (PubChem CID 41031072) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
PubChem CID41031072
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
SMILESCCC[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C30H33NO3/c1-4-8-27-29(24-13-17-26(34-3)18-14-24)31-28(23-11-15-25(33-2)16-12-23)21-30(27,32)20-19-22-9-6-5-7-10-22/h5-7,9-18,27-29,31-32H,4,8,21H2,1-3H3/t27-,28-,29-,30+/m0/s1
InChIKeyBKJQDSATKUPWJM-GCXHJFECSA-N
XLogP5.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
CID 52998404
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
CID 7243099
(2S,3S,4R,6S)-3-ethyl-4-(2-methoxyphenyl)-2,6-diphenylpiperidin-4-ol
CID 7392932
4-butyl-2,6-bis(4-methoxyphenyl)-3-methylpiperidin-4-ol;hydrochloride
CID 2854780
2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
CID 44658150
(2S,3S,5R,6R)-4-benzyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-ol
CID 7112352
(2S,3R,4R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)piperidin-4-ol
CID 6587283
(2R,3R,6S)-2,6-bis(4-methoxyphenyl)-3-propylpiperidin-4-one
CID 7104544
(2S,3R,4S,6R)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-4-ol
CID 1241539
(2S,3R,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7108613
(2R,3R,4R,6R)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 124714824
(2R,3R,4S,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 98713917

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol?
The IUPAC name of (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol (CID 41031072) is (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol.
What is the SMILES notation for (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol?
The canonical SMILES for (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol is CCC[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1.
What is the InChIKey of (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol?
The InChIKey is BKJQDSATKUPWJM-GCXHJFECSA-N. The full InChI is InChI=1S/C30H33NO3/c1-4-8-27-29(24-13-17-26(34-3)18-14-24)31-28(23-11-15-25(33-2)16-12-23)21-30(27,32)20-19-22-9-6-5-7-10-22/h5-7,9-18,27-29,31-32H,4,8,21H2,1-3H3/t27-,28-,29-,30+/m0/s1.
What are the key properties of (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol?
(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol has a molecular weight of 455.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol is sourced from PubChem (CID 41031072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).