ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C28H34N2O5 — CID 54733837

IUPACethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCC(=O)CC2)C1c1ccccc1
InChIInChI=1S/C28H34N2O5/c1-3-35-28(34)25-24(32)18-23(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)27(33)19(2)29-16-14-22(31)15-17-29/h4-13,19,23,26-27,32-33H,3,14-18H2,1-2H3
InChIKeyKPBDUUCCIHZLEM-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733837) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733837
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCC(=O)CC2)C1c1ccccc1
InChIInChI=1S/C28H34N2O5/c1-3-35-28(34)25-24(32)18-23(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)27(33)19(2)29-16-14-22(31)15-17-29/h4-13,19,23,26-27,32-33H,3,14-18H2,1-2H3
InChIKeyKPBDUUCCIHZLEM-UHFFFAOYSA-N
XLogP3.92
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733837) is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCC(=O)CC2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is KPBDUUCCIHZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-3-35-28(34)25-24(32)18-23(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)27(33)19(2)29-16-14-22(31)15-17-29/h4-13,19,23,26-27,32-33H,3,14-18H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)propyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).