ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate

C27H28N2O4 — CID 3313091

IUPACethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C27H28N2O4/c1-3-32-27(31)21-17(2)33-26-20-12-6-5-11-19(20)25(30)23(22(21)26)24(18-10-9-13-28-16-18)29-14-7-4-8-15-29/h5-6,9-13,16,24,30H,3-4,7-8,14-15H2,1-2H3
InChIKeyIAQKXFGPYLIQMT-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.75
Rot. Bonds5

About ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 3313091) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID3313091
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C27H28N2O4/c1-3-32-27(31)21-17(2)33-26-20-12-6-5-11-19(20)25(30)23(22(21)26)24(18-10-9-13-28-16-18)29-14-7-4-8-15-29/h5-6,9-13,16,24,30H,3-4,7-8,14-15H2,1-2H3
InChIKeyIAQKXFGPYLIQMT-UHFFFAOYSA-N
XLogP5.75
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (CID 3313091) is ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCCCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is IAQKXFGPYLIQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-32-27(31)21-17(2)33-26-20-12-6-5-11-19(20)25(30)23(22(21)26)24(18-10-9-13-28-16-18)29-14-7-4-8-15-29/h5-6,9-13,16,24,30H,3-4,7-8,14-15H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3313091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).