bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate

C48H54N2O6 — CID 67807805

IUPACbis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate
SMILESCC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(OC(=O)/C=C\C(=O)Oc2cccc(C3(C)CCN(CCC(=O)c4ccccc4)CC3C)c2)c1
InChIInChI=1S/C48H54N2O6/c1-35-33-49(27-23-43(51)37-13-7-5-8-14-37)29-25-47(35,3)39-17-11-19-41(31-39)55-45(53)21-22-46(54)56-42-20-12-18-40(32-42)48(4)26-30-50(34-36(48)2)28-24-44(52)38-15-9-6-10-16-38/h5-22,31-32,35-36H,23-30,33-34H2,1-4H3/b22-21-
InChIKeyUVBBJPVMRUGBNC-DQRAZIAOSA-N
MW754.97 g/mol
LogP8.50
Rot. Bonds14

About bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate

bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate (PubChem CID 67807805) has the molecular formula C48H54N2O6 and a molecular weight of 754.97 g/mol. Its IUPAC name is bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate
PubChem CID67807805
Molecular FormulaC48H54N2O6
Molecular Weight754.97 g/mol
Exact Mass754.40
IUPAC Namebis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate
SMILESCC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(OC(=O)/C=C\C(=O)Oc2cccc(C3(C)CCN(CCC(=O)c4ccccc4)CC3C)c2)c1
InChIInChI=1S/C48H54N2O6/c1-35-33-49(27-23-43(51)37-13-7-5-8-14-37)29-25-47(35,3)39-17-11-19-41(31-39)55-45(53)21-22-46(54)56-42-20-12-18-40(32-42)48(4)26-30-50(34-36(48)2)28-24-44(52)38-15-9-6-10-16-38/h5-22,31-32,35-36H,23-30,33-34H2,1-4H3/b22-21-
InChIKeyUVBBJPVMRUGBNC-DQRAZIAOSA-N
XLogP8.50
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate?
The IUPAC name of bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate (CID 67807805) is bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate is CC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(OC(=O)/C=C\C(=O)Oc2cccc(C3(C)CCN(CCC(=O)c4ccccc4)CC3C)c2)c1.
What is the InChIKey of bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate?
The InChIKey is UVBBJPVMRUGBNC-DQRAZIAOSA-N. The full InChI is InChI=1S/C48H54N2O6/c1-35-33-49(27-23-43(51)37-13-7-5-8-14-37)29-25-47(35,3)39-17-11-19-41(31-39)55-45(53)21-22-46(54)56-42-20-12-18-40(32-42)48(4)26-30-50(34-36(48)2)28-24-44(52)38-15-9-6-10-16-38/h5-22,31-32,35-36H,23-30,33-34H2,1-4H3/b22-21-.
What are the key properties of bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate?
bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate has a molecular weight of 754.97 g/mol, XLogP of 8.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3,4-dimethyl-1-(3-oxo-3-phenylpropyl)piperidin-4-yl]phenyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67807805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).