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

C27H29N3O4 — CID 2999047

IUPACethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H29N3O4/c1-4-33-27(32)21-17(2)34-26-20-10-6-5-9-19(20)25(31)23(22(21)26)24(18-8-7-11-28-16-18)30-14-12-29(3)13-15-30/h5-11,16,24,31H,4,12-15H2,1-3H3
InChIKeyPXSRGZWFGBSBAF-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.51
Rot. Bonds5

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

ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 2999047) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID2999047
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H29N3O4/c1-4-33-27(32)21-17(2)34-26-20-10-6-5-9-19(20)25(31)23(22(21)26)24(18-8-7-11-28-16-18)30-14-12-29(3)13-15-30/h5-11,16,24,31H,4,12-15H2,1-3H3
InChIKeyPXSRGZWFGBSBAF-UHFFFAOYSA-N
XLogP4.51
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 2999047) is ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is PXSRGZWFGBSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-4-33-27(32)21-17(2)34-26-20-10-6-5-9-19(20)25(31)23(22(21)26)24(18-8-7-11-28-16-18)30-14-12-29(3)13-15-30/h5-11,16,24,31H,4,12-15H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 2999047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).