6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

C143H168BBr2N21O20 — CID 160558040

About 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (PubChem CID 160558040) has the molecular formula C143H168BBr2N21O20 and a molecular weight of 2671.66 g/mol. Its IUPAC name is 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• PubChem CID: 160558040
• Molecular Formula: C143H168BBr2N21O20
• Molecular Weight: 2671.66 g/mol
• Exact Mass: 2668.12
• IUPAC Name: 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• SMILES: CC(=O)Nc1cc(-c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)ccc1C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1.CC(=O)Nc1ccccc1C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.CN(C(=O)OC(C)(C)C)C1CCC(C(=O)c2ccc(Br)cc2N)CC1.CN(C(=O)OC(C)(C)C)C1CCCCC1.CNC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2NC(C)=O)CC1.O=C1Cc2cc(Br)ccc2C(=O)O1
• InChI: InChI=1S/C34H36N6O4.C29H28N6O2.C20H20BN3O2.C20H29N3O4.C19H27BrN2O3.C12H23NO2.C9H5BrO3/c1-22(41)37-29-18-25(26-11-13-31-36-20-30(40(31)21-26)24-8-6-23(19-35)7-9-24)10-12-28(29)32(42)39-16-14-27(15-17-39)38(5)33(43)44-34(2,3)4;1-19(36)33-26-15-22(7-9-25(26)29(37)34-13-11-24(31-2)12-14-34)23-8-10-28-32-17-27(35(28)18-23)21-5-3-20(16-30)4-6-21;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15;1-14(24)21-17-9-7-6-8-16(17)18(25)23-12-10-15(11-13-23)22(5)19(26)27-20(2,3)4;1-19(2,3)25-18(24)22(4)14-8-5-12(6-9-14)17(23)15-10-7-13(20)11-16(15)21;1-12(2,3)15-11(14)13(4)10-8-6-5-7-9-10;10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h6-13,18,20-21,27H,14-17H2,1-5H3,(H,37,41);3-10,15,17-18,24,31H,11-14H2,1-2H3,(H,33,36);5-10,12-13H,1-4H3;6-9,15H,10-13H2,1-5H3,(H,21,24);7,10-12,14H,5-6,8-9,21H2,1-4H3;10H,5-9H2,1-4H3;1-3H,4H2
• InChIKey: QYYDRQZUCFPSQV-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 506.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2671.66
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The IUPAC name of 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (CID 160558040) is 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The canonical SMILES for 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is CC(=O)Nc1cc(-c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)ccc1C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1.CC(=O)Nc1ccccc1C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.CN(C(=O)OC(C)(C)C)C1CCC(C(=O)c2ccc(Br)cc2N)CC1.CN(C(=O)OC(C)(C)C)C1CCCCC1.CNC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2NC(C)=O)CC1.O=C1Cc2cc(Br)ccc2C(=O)O1.

What is the InChIKey of 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The InChIKey is QYYDRQZUCFPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4.C29H28N6O2.C20H20BN3O2.C20H29N3O4.C19H27BrN2O3.C12H23NO2.C9H5BrO3/c1-22(41)37-29-18-25(26-11-13-31-36-20-30(40(31)21-26)24-8-6-23(19-35)7-9-24)10-12-28(29)32(42)39-16-14-27(15-17-39)38(5)33(43)44-34(2,3)4;1-19(36)33-26-15-22(7-9-25(26)29(37)34-13-11-24(31-2)12-14-34)23-8-10-28-32-17-27(35(28)18-23)21-5-3-20(16-30)4-6-21;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15;1-14(24)21-17-9-7-6-8-16(17)18(25)23-12-10-15(11-13-23)22(5)19(26)27-20(2,3)4;1-19(2,3)25-18(24)22(4)14-8-5-12(6-9-14)17(23)15-10-7-13(20)11-16(15)21;1-12(2,3)15-11(14)13(4)10-8-6-5-7-9-10;10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h6-13,18,20-21,27H,14-17H2,1-5H3,(H,37,41);3-10,15,17-18,24,31H,11-14H2,1-2H3,(H,33,36);5-10,12-13H,1-4H3;6-9,15H,10-13H2,1-5H3,(H,21,24);7,10-12,14H,5-6,8-9,21H2,1-4H3;10H,5-9H2,1-4H3;1-3H,4H2.

What are the key properties of 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile has a molecular weight of 2671.66 g/mol, XLogP of 26.10, 19 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4H-isochromene-1,3-dione;tert-butyl N-[1-(2-acetamidobenzoyl)piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[1-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]-N-methylcarbamate;tert-butyl N-[4-(2-amino-4-bromobenzoyl)cyclohexyl]-N-methylcarbamate;tert-butyl N-cyclohexyl-N-methylcarbamate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-[4-(methylamino)piperidine-1-carbonyl]phenyl]acetamide;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 160558040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).