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

C27H32N2O5 — CID 54733853

IUPACethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCC(=O)CC2)C1c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-2-34-27(33)25-23(31)17-22(19-9-5-3-6-10-19)29(26(25)20-11-7-4-8-12-20)24(32)18-28-15-13-21(30)14-16-28/h3-12,22,24,26,31-32H,2,13-18H2,1H3
InChIKeyQNPFQXQDWGDBEX-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.53
Rot. Bonds7

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

ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733853) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733853
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCC(=O)CC2)C1c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-2-34-27(33)25-23(31)17-22(19-9-5-3-6-10-19)29(26(25)20-11-7-4-8-12-20)24(32)18-28-15-13-21(30)14-16-28/h3-12,22,24,26,31-32H,2,13-18H2,1H3
InChIKeyQNPFQXQDWGDBEX-UHFFFAOYSA-N
XLogP3.53
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.53
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)ethyl]-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)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733853) is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-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)ethyl]-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)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCC(=O)CC2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is QNPFQXQDWGDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-2-34-27(33)25-23(31)17-22(19-9-5-3-6-10-19)29(26(25)20-11-7-4-8-12-20)24(32)18-28-15-13-21(30)14-16-28/h3-12,22,24,26,31-32H,2,13-18H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-[1-hydroxy-2-(4-oxopiperidin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.53, 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)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).