2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride

C30H34ClNO3 — CID 52998404

IUPAC2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
SMILESCCCC1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)CC1(O)C#Cc1ccccc1.Cl
InChIInChI=1S/C30H33NO3.ClH/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;1H
InChIKeyAKMGPTHHUGYRSF-UHFFFAOYSA-N
MW492.06 g/mol
LogP6.10
Rot. Bonds6

About 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride

2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride (PubChem CID 52998404) has the molecular formula C30H34ClNO3 and a molecular weight of 492.06 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
PubChem CID52998404
Molecular FormulaC30H34ClNO3
Molecular Weight492.06 g/mol
Exact Mass491.22
IUPAC Name2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
SMILESCCCC1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)CC1(O)C#Cc1ccccc1.Cl
InChIInChI=1S/C30H33NO3.ClH/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;1H
InChIKeyAKMGPTHHUGYRSF-UHFFFAOYSA-N
XLogP6.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
CID 41031072
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
CID 7243099
4-butyl-2,6-bis(4-methoxyphenyl)-3-methylpiperidin-4-ol;hydrochloride
CID 2854780
(2S,3S,4R,6S)-3-ethyl-4-(2-methoxyphenyl)-2,6-diphenylpiperidin-4-ol
CID 7392932
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 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride (CID 52998404) is 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride is CCCC1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)CC1(O)C#Cc1ccccc1.Cl.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride?
The InChIKey is AKMGPTHHUGYRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3.ClH/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;1H.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride?
2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride is sourced from PubChem (CID 52998404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).