ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate

C23H25N3O3 — CID 123517921

IUPACethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2c(O)c1C(c1ccncc1)N1CCNCC1
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)19-15-17-5-3-4-6-18(17)22(27)20(19)21(16-7-9-24-10-8-16)26-13-11-25-12-14-26/h3-10,15,21,25,27H,2,11-14H2,1H3
InChIKeyFYNPFGRFTJEMGE-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate

ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate (PubChem CID 123517921) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate
PubChem CID123517921
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2c(O)c1C(c1ccncc1)N1CCNCC1
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)19-15-17-5-3-4-6-18(17)22(27)20(19)21(16-7-9-24-10-8-16)26-13-11-25-12-14-26/h3-10,15,21,25,27H,2,11-14H2,1H3
InChIKeyFYNPFGRFTJEMGE-UHFFFAOYSA-N
XLogP3.11
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate (CID 123517921) is ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate is CCOC(=O)c1cc2ccccc2c(O)c1C(c1ccncc1)N1CCNCC1.
What is the InChIKey of ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate?
The InChIKey is FYNPFGRFTJEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-23(28)19-15-17-5-3-4-6-18(17)22(27)20(19)21(16-7-9-24-10-8-16)26-13-11-25-12-14-26/h3-10,15,21,25,27H,2,11-14H2,1H3.
What are the key properties of ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate?
ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 123517921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).