aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

C140H148N16O21 — CID 160889213

IUPACaminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.CCOC(=O)c1c(C(C)(C)C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCN)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCO)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C32H31N3O4.C30H35N3O4.C26H28N4O4.C26H27N3O5.C26H27N3O4/c1-3-38-32(37)27-25-26(28(21-13-15-33-16-14-21)35-19-17-34(2)18-20-35)29(36)23-11-7-8-12-24(23)31(25)39-30(27)22-9-5-4-6-10-22;1-6-36-29(35)24-22-23(25(19-11-13-31-14-12-19)33-17-15-32(5)16-18-33)26(34)20-9-7-8-10-21(20)27(22)37-28(24)30(2,3)4;1-16-20(26(32)33-15-27)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-28-10-8-17)30-13-11-29(2)12-14-30;1-16-20(26(32)33-15-30)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-27-10-8-17)29-13-11-28(2)12-14-29;1-16-20(26(31)32-3)21-22(24(30)18-6-4-5-7-19(18)25(21)33-16)23(17-8-10-27-11-9-17)29-14-12-28(2)13-15-29/h4-16,28,36H,3,17-20H2,1-2H3;7-14,25,34H,6,15-18H2,1-5H3;3-10,23,31H,11-15,27H2,1-2H3;3-10,23,30-31H,11-15H2,1-2H3;4-11,23,30H,12-15H2,1-3H3
InChIKeySOARZJBIAHDGAI-UHFFFAOYSA-N
MW2390.81 g/mol
LogP22.33
Rot. Bonds25

About aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 160889213) has the molecular formula C140H148N16O21 and a molecular weight of 2390.81 g/mol. Its IUPAC name is aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameaminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID160889213
Molecular FormulaC140H148N16O21
Molecular Weight2390.81 g/mol
Exact Mass2389.10
IUPAC Nameaminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.CCOC(=O)c1c(C(C)(C)C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCN)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCO)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C32H31N3O4.C30H35N3O4.C26H28N4O4.C26H27N3O5.C26H27N3O4/c1-3-38-32(37)27-25-26(28(21-13-15-33-16-14-21)35-19-17-34(2)18-20-35)29(36)23-11-7-8-12-24(23)31(25)39-30(27)22-9-5-4-6-10-22;1-6-36-29(35)24-22-23(25(19-11-13-31-14-12-19)33-17-15-32(5)16-18-33)26(34)20-9-7-8-10-21(20)27(22)37-28(24)30(2,3)4;1-16-20(26(32)33-15-27)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-28-10-8-17)30-13-11-29(2)12-14-30;1-16-20(26(32)33-15-30)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-27-10-8-17)29-13-11-28(2)12-14-29;1-16-20(26(31)32-3)21-22(24(30)18-6-4-5-7-19(18)25(21)33-16)23(17-8-10-27-11-9-17)29-14-12-28(2)13-15-29/h4-16,28,36H,3,17-20H2,1-2H3;7-14,25,34H,6,15-18H2,1-5H3;3-10,23,31H,11-15,27H2,1-2H3;3-10,23,30-31H,11-15H2,1-2H3;4-11,23,30H,12-15H2,1-3H3
InChIKeySOARZJBIAHDGAI-UHFFFAOYSA-N
XLogP22.33
TPSA441.45 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002390.81
LogP ≤ 522.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 160889213) is aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.CCOC(=O)c1c(C(C)(C)C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCN)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.Cc1oc2c(c1C(=O)OCO)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is SOARZJBIAHDGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4.C30H35N3O4.C26H28N4O4.C26H27N3O5.C26H27N3O4/c1-3-38-32(37)27-25-26(28(21-13-15-33-16-14-21)35-19-17-34(2)18-20-35)29(36)23-11-7-8-12-24(23)31(25)39-30(27)22-9-5-4-6-10-22;1-6-36-29(35)24-22-23(25(19-11-13-31-14-12-19)33-17-15-32(5)16-18-33)26(34)20-9-7-8-10-21(20)27(22)37-28(24)30(2,3)4;1-16-20(26(32)33-15-27)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-28-10-8-17)30-13-11-29(2)12-14-30;1-16-20(26(32)33-15-30)21-22(24(31)18-5-3-4-6-19(18)25(21)34-16)23(17-7-9-27-10-8-17)29-13-11-28(2)12-14-29;1-16-20(26(31)32-3)21-22(24(30)18-6-4-5-7-19(18)25(21)33-16)23(17-8-10-27-11-9-17)29-14-12-28(2)13-15-29/h4-16,28,36H,3,17-20H2,1-2H3;7-14,25,34H,6,15-18H2,1-5H3;3-10,23,31H,11-15,27H2,1-2H3;3-10,23,30-31H,11-15H2,1-2H3;4-11,23,30H,12-15H2,1-3H3.
What are the key properties of aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 2390.81 g/mol, XLogP of 22.33, 25 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 160889213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).