bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

C146H138N10O20 — CID 158909878

IUPACbis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/2C38H37N3O5.2C35H32N2O5/c2*1-4-45-38(44)31-8-6-5-7-30(31)23-36(43)41-19-17-40(18-20-41)35-16-11-27(24-39-35)21-33(42)37-26(3)32-22-29(14-15-34(32)46-37)28-12-9-25(2)10-13-28;1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40/h2*5-16,22,24H,4,17-21,23H2,1-3H3;2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40)
InChIKeyJGMWGFBDWMVVHU-UHFFFAOYSA-N
MW2352.76 g/mol
LogP27.54
Rot. Bonds36

About bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 158909878) has the molecular formula C146H138N10O20 and a molecular weight of 2352.76 g/mol. Its IUPAC name is bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Namebis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
PubChem CID158909878
Molecular FormulaC146H138N10O20
Molecular Weight2352.76 g/mol
Exact Mass2351.01
IUPAC Namebis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/2C38H37N3O5.2C35H32N2O5/c2*1-4-45-38(44)31-8-6-5-7-30(31)23-36(43)41-19-17-40(18-20-41)35-16-11-27(24-39-35)21-33(42)37-26(3)32-22-29(14-15-34(32)46-37)28-12-9-25(2)10-13-28;1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40/h2*5-16,22,24H,4,17-21,23H2,1-3H3;2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40)
InChIKeyJGMWGFBDWMVVHU-UHFFFAOYSA-N
XLogP27.54
TPSA371.64 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002352.76
LogP ≤ 527.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (CID 158909878) is bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccc(C)cc5)cc4c3C)cn2)CC1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is JGMWGFBDWMVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H37N3O5.2C35H32N2O5/c2*1-4-45-38(44)31-8-6-5-7-30(31)23-36(43)41-19-17-40(18-20-41)35-16-11-27(24-39-35)21-33(42)37-26(3)32-22-29(14-15-34(32)46-37)28-12-9-25(2)10-13-28;1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40/h2*5-16,22,24H,4,17-21,23H2,1-3H3;2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40).
What are the key properties of bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 2352.76 g/mol, XLogP of 27.54, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-[2-[4-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate);3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 158909878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).