(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone

C29H29NO2 — CID 42649077

IUPAC(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone
SMILESC#CC1(O)CC(c2ccccc2)N(C(=O)c2ccccc2)C(c2ccccc2)C1CCC
InChIInChI=1S/C29H29NO2/c1-3-14-25-27(23-17-10-6-11-18-23)30(28(31)24-19-12-7-13-20-24)26(21-29(25,32)4-2)22-15-8-5-9-16-22/h2,5-13,15-20,25-27,32H,3,14,21H2,1H3
InChIKeyACZBXOYGOCABQK-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.80
Rot. Bonds5

About (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone

(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone (PubChem CID 42649077) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone
PubChem CID42649077
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone
SMILESC#CC1(O)CC(c2ccccc2)N(C(=O)c2ccccc2)C(c2ccccc2)C1CCC
InChIInChI=1S/C29H29NO2/c1-3-14-25-27(23-17-10-6-11-18-23)30(28(31)24-19-12-7-13-20-24)26(21-29(25,32)4-2)22-15-8-5-9-16-22/h2,5-13,15-20,25-27,32H,3,14,21H2,1H3
InChIKeyACZBXOYGOCABQK-UHFFFAOYSA-N
XLogP5.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone
CID 23622450
(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
CID 133083666
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(2S,6S)-4-ethynyl-1-methyl-2,6-diphenylpiperidin-4-ol
CID 95906179
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
(2R,3R,4R,6S)-1-methyl-3-pentyl-2,4,6-triphenylpiperidin-4-ol
CID 51411847
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
(2R,6R)-1-benzoyl-3-methyl-2,6-diphenyl-1,3-diazinan-4-one
CID 101008767
(2S,3S,4R,6S)-1,3-dimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 11904896
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
CID 24775220
2-[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-N-propylacetamide
CID 124732916

Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone?
The IUPAC name of (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone (CID 42649077) is (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone.
What is the SMILES notation for (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone?
The canonical SMILES for (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone is C#CC1(O)CC(c2ccccc2)N(C(=O)c2ccccc2)C(c2ccccc2)C1CCC.
What is the InChIKey of (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone?
The InChIKey is ACZBXOYGOCABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-3-14-25-27(23-17-10-6-11-18-23)30(28(31)24-19-12-7-13-20-24)26(21-29(25,32)4-2)22-15-8-5-9-16-22/h2,5-13,15-20,25-27,32H,3,14,21H2,1H3.
What are the key properties of (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone?
(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone has a molecular weight of 423.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone is sourced from PubChem (CID 42649077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).