1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol

C39H37NO4 — CID 139194610

IUPAC1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
SMILESO=C(C(=O)N1CCCCC1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O2.C13H15NO2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-12(11-7-3-1-4-8-11)13(16)14-9-5-2-6-10-14/h1-20,27-28H;1,3-4,7-8H,2,5-6,9-10H2
InChIKeyATGGOLLLUUFWSI-UHFFFAOYSA-N
MW583.73 g/mol
LogP6.74
Rot. Bonds7

About 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol

1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol (PubChem CID 139194610) has the molecular formula C39H37NO4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol.

Molecular Properties

Compound Name1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
PubChem CID139194610
Molecular FormulaC39H37NO4
Molecular Weight583.73 g/mol
Exact Mass583.27
IUPAC Name1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
SMILESO=C(C(=O)N1CCCCC1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O2.C13H15NO2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-12(11-7-3-1-4-8-11)13(16)14-9-5-2-6-10-14/h1-20,27-28H;1,3-4,7-8H,2,5-6,9-10H2
InChIKeyATGGOLLLUUFWSI-UHFFFAOYSA-N
XLogP6.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol with MolForge

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Related Compounds

1-naphthalen-2-yl-2-pyrrolidin-1-ylethane-1,2-dione
CID 122383489
1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
CID 101170129
1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
CID 102205481
2-hydroxy-2,2-diphenyl-1-pyrrolidin-1-ylethanone
CID 6611667
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
1-(2-bromophenyl)-2-piperidin-1-ylethane-1,2-dione
CID 101445164
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
CID 101170127
1-(2-oxopiperidin-1-yl)-2-phenylethane-1,2-dione
CID 14228168

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol?
The IUPAC name of 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol (CID 139194610) is 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol.
What is the SMILES notation for 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol?
The canonical SMILES for 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol is O=C(C(=O)N1CCCCC1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol?
The InChIKey is ATGGOLLLUUFWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2.C13H15NO2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-12(11-7-3-1-4-8-11)13(16)14-9-5-2-6-10-14/h1-20,27-28H;1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol?
1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol has a molecular weight of 583.73 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol is sourced from PubChem (CID 139194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).