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

C27H35N3O4 — CID 54733850

IUPACethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCN(C)CC2)C1c1ccccc1
InChIInChI=1S/C27H35N3O4/c1-3-34-27(33)25-23(31)18-22(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)24(32)19-29-16-14-28(2)15-17-29/h4-13,22,24,26,31-32H,3,14-19H2,1-2H3
InChIKeyPIUINYIQJYRZLE-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.12
Rot. Bonds7

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

ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733850) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733850
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nameethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCN(C)CC2)C1c1ccccc1
InChIInChI=1S/C27H35N3O4/c1-3-34-27(33)25-23(31)18-22(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)24(32)19-29-16-14-28(2)15-17-29/h4-13,22,24,26,31-32H,3,14-19H2,1-2H3
InChIKeyPIUINYIQJYRZLE-UHFFFAOYSA-N
XLogP3.12
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.12
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-methylpiperazin-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-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733850) is ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CN2CCN(C)CC2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is PIUINYIQJYRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-3-34-27(33)25-23(31)18-22(20-10-6-4-7-11-20)30(26(25)21-12-8-5-9-13-21)24(32)19-29-16-14-28(2)15-17-29/h4-13,22,24,26,31-32H,3,14-19H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 3.12, 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-methylpiperazin-1-yl)ethyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).