1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde

C135H148F3N23O18 — CID 161318682

About 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde

1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde (PubChem CID 161318682) has the molecular formula C135H148F3N23O18 and a molecular weight of 2437.81 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde
• PubChem CID: 161318682
• Molecular Formula: C135H148F3N23O18
• Molecular Weight: 2437.81 g/mol
• Exact Mass: 2436.13
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde
• SMILES: C1=CCC=CC1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CNCCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.Cc1[nH]c2ccc(F)cc2c1CC(=O)O.O=CC1CCOC1
• InChI: InChI=1S/C33H35FN6O4.C30H33N5O5.C28H27FN6O2.C22H27N5O3.C11H10FNO2.C6H8.C5H8O2/c1-19-22(23-15-21(34)10-11-26(23)36-19)16-29(41)40-13-12-39(32(42)44-33(2,3)4)18-28(40)30-35-17-27(37-30)24-14-20-8-6-7-9-25(20)38-31(24)43-5;1-30(2,3)40-28(36)34-14-15-35(29(37)39-19-20-10-6-5-7-11-20)25(18-34)26-31-17-24(32-26)22-16-21-12-8-9-13-23(21)33-27(22)38-4;1-16-19(20-12-18(29)7-8-23(20)32-16)13-26(36)35-10-9-30-15-25(35)27-31-14-24(33-27)21-11-17-5-3-4-6-22(17)34-28(21)37-2;1-22(2,3)30-21(28)27-10-9-23-18(13-27)19-24-12-17(25-19)15-11-14-7-5-6-8-16(14)26-20(15)29-4;1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6;1-2-4-6-5-3-1;6-3-5-1-2-7-4-5/h6-11,14-15,17,28,36H,12-13,16,18H2,1-5H3,(H,35,37);5-13,16-17,25H,14-15,18-19H2,1-4H3,(H,31,32);3-8,11-12,14,25,30,32H,9-10,13,15H2,1-2H3,(H,31,33);5-8,11-12,18,23H,9-10,13H2,1-4H3,(H,24,25);2-4,13H,5H2,1H3,(H,14,15);1-2,5-6H,3-4H2;3,5H,1-2,4H2
• InChIKey: VJVPGHXTORKENL-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 497.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2437.81
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde?

The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde (CID 161318682) is 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde.

What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde?

The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde is C1=CCC=CC1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CNCCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.Cc1[nH]c2ccc(F)cc2c1CC(=O)O.O=CC1CCOC1.

What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde?

The InChIKey is VJVPGHXTORKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4.C30H33N5O5.C28H27FN6O2.C22H27N5O3.C11H10FNO2.C6H8.C5H8O2/c1-19-22(23-15-21(34)10-11-26(23)36-19)16-29(41)40-13-12-39(32(42)44-33(2,3)4)18-28(40)30-35-17-27(37-30)24-14-20-8-6-7-9-25(20)38-31(24)43-5;1-30(2,3)40-28(36)34-14-15-35(29(37)39-19-20-10-6-5-7-11-20)25(18-34)26-31-17-24(32-26)22-16-21-12-8-9-13-23(21)33-27(22)38-4;1-16-19(20-12-18(29)7-8-23(20)32-16)13-26(36)35-10-9-30-15-25(35)27-31-14-24(33-27)21-11-17-5-3-4-6-22(17)34-28(21)37-2;1-22(2,3)30-21(28)27-10-9-23-18(13-27)19-24-12-17(25-19)15-11-14-7-5-6-8-16(14)26-20(15)29-4;1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6;1-2-4-6-5-3-1;6-3-5-1-2-7-4-5/h6-11,14-15,17,28,36H,12-13,16,18H2,1-5H3,(H,35,37);5-13,16-17,25H,14-15,18-19H2,1-4H3,(H,31,32);3-8,11-12,14,25,30,32H,9-10,13,15H2,1-2H3,(H,31,33);5-8,11-12,18,23H,9-10,13H2,1-4H3,(H,24,25);2-4,13H,5H2,1H3,(H,14,15);1-2,5-6H,3-4H2;3,5H,1-2,4H2.

What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde?

1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde has a molecular weight of 2437.81 g/mol, XLogP of 23.64, 21 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone;oxolane-3-carbaldehyde is sourced from PubChem (CID 161318682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).