6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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

C132H146BBr3N22O20 — CID 159160219

About 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 159160219) has the molecular formula C132H146BBr3N22O20 and a molecular weight of 2611.28 g/mol. Its IUPAC name is 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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: 159160219
• Molecular Formula: C132H146BBr3N22O20
• Molecular Weight: 2611.28 g/mol
• Exact Mass: 2606.87
• IUPAC Name: 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)Nc1cc(-c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)ccc1C(=O)N1CCNCC1.CC(=O)Nc1cc(Br)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)cc2N)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.O=C1Cc2cc(Br)ccc2C(=O)O1
• InChI: InChI=1S/C32H32N6O4.C27H24N6O2.C20H20BN3O2.C18H24BrN3O4.C16H22BrN3O3.C10H19NO2.C9H5BrO3/c1-21(39)35-27-17-24(9-11-26(27)30(40)36-13-15-37(16-14-36)31(41)42-32(2,3)4)25-10-12-29-34-19-28(38(29)20-25)23-7-5-22(18-33)6-8-23;1-18(34)31-24-14-21(6-8-23(24)27(35)32-12-10-29-11-13-32)22-7-9-26-30-16-25(33(26)17-22)20-4-2-19(15-28)3-5-20;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;1-12(23)20-15-11-13(19)5-6-14(15)16(24)21-7-9-22(10-8-21)17(25)26-18(2,3)4;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)12-5-4-11(17)10-13(12)18;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h5-12,17,19-20H,13-16H2,1-4H3,(H,35,39);2-9,14,16-17,29H,10-13H2,1H3,(H,31,34);5-10,12-13H,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,23);4-5,10H,6-9,18H2,1-3H3;4-8H2,1-3H3;1-3H,4H2
• InChIKey: KKJWDUAQHBTASP-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 509.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2611.28
LogP ≤ 5	21.83
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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 159160219) is 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)Nc1cc(-c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)ccc1C(=O)N1CCNCC1.CC(=O)Nc1cc(Br)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)cc2N)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.O=C1Cc2cc(Br)ccc2C(=O)O1.

What is the InChIKey of 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 KKJWDUAQHBTASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4.C27H24N6O2.C20H20BN3O2.C18H24BrN3O4.C16H22BrN3O3.C10H19NO2.C9H5BrO3/c1-21(39)35-27-17-24(9-11-26(27)30(40)36-13-15-37(16-14-36)31(41)42-32(2,3)4)25-10-12-29-34-19-28(38(29)20-25)23-7-5-22(18-33)6-8-23;1-18(34)31-24-14-21(6-8-23(24)27(35)32-12-10-29-11-13-32)22-7-9-26-30-16-25(33(26)17-22)20-4-2-19(15-28)3-5-20;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;1-12(23)20-15-11-13(19)5-6-14(15)16(24)21-7-9-22(10-8-21)17(25)26-18(2,3)4;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)12-5-4-11(17)10-13(12)18;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h5-12,17,19-20H,13-16H2,1-4H3,(H,35,39);2-9,14,16-17,29H,10-13H2,1H3,(H,31,34);5-10,12-13H,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,23);4-5,10H,6-9,18H2,1-3H3;4-8H2,1-3H3;1-3H,4H2.

What are the key properties of 6-bromo-4H-isochromene-1,3-dione;tert-butyl 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 2611.28 g/mol, XLogP of 21.83, 13 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 4-(2-acetamido-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[2-acetamido-4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-(2-amino-4-bromobenzoyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;N-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-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 159160219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).