(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate

C50H56N2O4 — CID 170256386

IUPAC(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate
SMILESCC1C=C(C(C(=O)OC2(c3ccccc3)CCNCC2)c2ccccc2)C(C)C2=C1CCC(C(C(=O)OC1(c3ccccc3)CCNCC1)c1ccccc1)C2
InChIInChI=1S/C50H56N2O4/c1-35-33-44(46(38-17-9-4-10-18-38)48(54)56-50(27-31-52-32-28-50)41-21-13-6-14-22-41)36(2)43-34-39(23-24-42(35)43)45(37-15-7-3-8-16-37)47(53)55-49(25-29-51-30-26-49)40-19-11-5-12-20-40/h3-22,33,35-36,39,45-46,51-52H,23-32,34H2,1-2H3
InChIKeyQICCSCPSEMVMFI-UHFFFAOYSA-N
MW749.01 g/mol
LogP9.51
Rot. Bonds10

About (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate

(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate (PubChem CID 170256386) has the molecular formula C50H56N2O4 and a molecular weight of 749.01 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate
PubChem CID170256386
Molecular FormulaC50H56N2O4
Molecular Weight749.01 g/mol
Exact Mass748.42
IUPAC Name(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate
SMILESCC1C=C(C(C(=O)OC2(c3ccccc3)CCNCC2)c2ccccc2)C(C)C2=C1CCC(C(C(=O)OC1(c3ccccc3)CCNCC1)c1ccccc1)C2
InChIInChI=1S/C50H56N2O4/c1-35-33-44(46(38-17-9-4-10-18-38)48(54)56-50(27-31-52-32-28-50)41-21-13-6-14-22-41)36(2)43-34-39(23-24-42(35)43)45(37-15-7-3-8-16-37)47(53)55-49(25-29-51-30-26-49)40-19-11-5-12-20-40/h3-22,33,35-36,39,45-46,51-52H,23-32,34H2,1-2H3
InChIKeyQICCSCPSEMVMFI-UHFFFAOYSA-N
XLogP9.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate (CID 170256386) is (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate is CC1C=C(C(C(=O)OC2(c3ccccc3)CCNCC2)c2ccccc2)C(C)C2=C1CCC(C(C(=O)OC1(c3ccccc3)CCNCC1)c1ccccc1)C2.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate?
The InChIKey is QICCSCPSEMVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O4/c1-35-33-44(46(38-17-9-4-10-18-38)48(54)56-50(27-31-52-32-28-50)41-21-13-6-14-22-41)36(2)43-34-39(23-24-42(35)43)45(37-15-7-3-8-16-37)47(53)55-49(25-29-51-30-26-49)40-19-11-5-12-20-40/h3-22,33,35-36,39,45-46,51-52H,23-32,34H2,1-2H3.
What are the key properties of (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate?
(4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate has a molecular weight of 749.01 g/mol, XLogP of 9.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-[5,8-dimethyl-7-[2-oxo-1-phenyl-2-(4-phenylpiperidin-4-yl)oxyethyl]-1,2,3,4,5,8-hexahydronaphthalen-2-yl]-2-phenylacetate is sourced from PubChem (CID 170256386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).