methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate

C72H65FN6O10 — CID 159750000

IUPACmethyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3ccc4ccccc4c3)ccc12.COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3cccc4cc(F)ccc34)ccc12
InChIInChI=1S/C36H32FN3O5.C36H33N3O5/c1-39-14-16-40(17-15-39)33(22-10-12-38-13-11-22)32-31-30(36(42)43-2)21-45-35(31)28-9-7-26(19-29(28)34(32)41)44-20-24-5-3-4-23-18-25(37)6-8-27(23)24;1-38-15-17-39(18-16-38)33(25-11-13-37-14-12-25)32-31-30(36(41)42-2)22-44-35(31)28-10-9-27(20-29(28)34(32)40)43-21-23-7-8-24-5-3-4-6-26(24)19-23/h3-13,18-19,21,33,41H,14-17,20H2,1-2H3;3-14,19-20,22,33,40H,15-18,21H2,1-2H3
InChIKeyNDNNVEXZTKYPAD-UHFFFAOYSA-N
MW1193.34 g/mol
LogP13.22
Rot. Bonds14

About methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate

methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate (PubChem CID 159750000) has the molecular formula C72H65FN6O10 and a molecular weight of 1193.34 g/mol. Its IUPAC name is methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate
PubChem CID159750000
Molecular FormulaC72H65FN6O10
Molecular Weight1193.34 g/mol
Exact Mass1192.47
IUPAC Namemethyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3ccc4ccccc4c3)ccc12.COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3cccc4cc(F)ccc34)ccc12
InChIInChI=1S/C36H32FN3O5.C36H33N3O5/c1-39-14-16-40(17-15-39)33(22-10-12-38-13-11-22)32-31-30(36(42)43-2)21-45-35(31)28-9-7-26(19-29(28)34(32)41)44-20-24-5-3-4-23-18-25(37)6-8-27(23)24;1-38-15-17-39(18-16-38)33(25-11-13-37-14-12-25)32-31-30(36(41)42-2)22-44-35(31)28-10-9-27(20-29(28)34(32)40)43-21-23-7-8-24-5-3-4-6-26(24)19-23/h3-13,18-19,21,33,41H,14-17,20H2,1-2H3;3-14,19-20,22,33,40H,15-18,21H2,1-2H3
InChIKeyNDNNVEXZTKYPAD-UHFFFAOYSA-N
XLogP13.22
TPSA176.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.34
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate (CID 159750000) is methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3ccc4ccccc4c3)ccc12.COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1cc(OCc3cccc4cc(F)ccc34)ccc12.
What is the InChIKey of methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is NDNNVEXZTKYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O5.C36H33N3O5/c1-39-14-16-40(17-15-39)33(22-10-12-38-13-11-22)32-31-30(36(42)43-2)21-45-35(31)28-9-7-26(19-29(28)34(32)41)44-20-24-5-3-4-23-18-25(37)6-8-27(23)24;1-38-15-17-39(18-16-38)33(25-11-13-37-14-12-25)32-31-30(36(41)42-2)22-44-35(31)28-10-9-27(20-29(28)34(32)40)43-21-23-7-8-24-5-3-4-6-26(24)19-23/h3-13,18-19,21,33,41H,14-17,20H2,1-2H3;3-14,19-20,22,33,40H,15-18,21H2,1-2H3.
What are the key properties of methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate?
methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 1193.34 g/mol, XLogP of 13.22, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(6-fluoronaphthalen-1-yl)methoxy]-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-7-(naphthalen-2-ylmethoxy)benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 159750000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).