tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C107H131BClN21O13 — CID 157410617

About tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 157410617) has the molecular formula C107H131BClN21O13 and a molecular weight of 1965.62 g/mol. Its IUPAC name is tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 157410617
• Molecular Formula: C107H131BClN21O13
• Molecular Weight: 1965.62 g/mol
• Exact Mass: 1964.00
• IUPAC Name: tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4(C)C)nc2)CC1.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c4c3C(C)(C)N(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3C(C)(C)NC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21
• InChI: InChI=1S/C37H45N7O5.C29H38ClN5O5.C27H29N7O.C14H19BN2O2/c1-35(2,3)48-33(46)43-20-18-42(19-21-43)23-10-13-28(39-22-23)40-27-12-11-25(24-14-16-38-31-26(24)15-17-41(31)9)30-29(27)32(45)44(37(30,7)8)34(47)49-36(4,5)6;1-27(2,3)39-25(37)34-15-13-33(14-16-34)18-9-12-21(31-17-18)32-20-11-10-19(30)23-22(20)24(36)35(29(23,7)8)26(38)40-28(4,5)6;1-27(2)24-19(18-8-10-29-25-20(18)9-13-33(25)3)5-6-21(23(24)26(35)32-27)31-22-7-4-17(16-30-22)34-14-11-28-12-15-34;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h10-17,22H,18-21H2,1-9H3,(H,39,40);9-12,17H,13-16H2,1-8H3,(H,31,32);4-10,13,16,28H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35);6-9H,1-5H3
• InChIKey: BOFZQBMHRLOWHU-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 349.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.62
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 157410617) is tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4(C)C)nc2)CC1.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c4c3C(C)(C)N(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3C(C)(C)NC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.

What is the InChIKey of tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is BOFZQBMHRLOWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O5.C29H38ClN5O5.C27H29N7O.C14H19BN2O2/c1-35(2,3)48-33(46)43-20-18-42(19-21-43)23-10-13-28(39-22-23)40-27-12-11-25(24-14-16-38-31-26(24)15-17-41(31)9)30-29(27)32(45)44(37(30,7)8)34(47)49-36(4,5)6;1-27(2,3)39-25(37)34-15-13-33(14-16-34)18-9-12-21(31-17-18)32-20-11-10-19(30)23-22(20)24(36)35(29(23,7)8)26(38)40-28(4,5)6;1-27(2)24-19(18-8-10-29-25-20(18)9-13-33(25)3)5-6-21(23(24)26(35)32-27)31-22-7-4-17(16-30-22)34-14-11-28-12-15-34;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h10-17,22H,18-21H2,1-9H3,(H,39,40);9-12,17H,13-16H2,1-8H3,(H,31,32);4-10,13,16,28H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35);6-9H,1-5H3.

What are the key properties of tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1965.62 g/mol, XLogP of 18.86, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxoisoindole-2-carboxylate;3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).