tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C97H112BClN18O12 — CID 158197108

About tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158197108) has the molecular formula C97H112BClN18O12 and a molecular weight of 1768.34 g/mol. Its IUPAC name is tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 158197108
• Molecular Formula: C97H112BClN18O12
• Molecular Weight: 1768.34 g/mol
• Exact Mass: 1766.85
• IUPAC Name: tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1-c1ccnc3c1ccn3C)CN(C(=O)OC(C)(C)C)C2=O.Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1-c1ccnc3c1ccn3C)CNC2=O.Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1Cl)CN(C(=O)OC(C)(C)C)C2=O.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21
• InChI: InChI=1S/C32H36N6O4.C27H28N6O2.C24H29ClN4O4.C14H19BN2O2/c1-19-16-25(35-26-7-6-20(17-34-26)37-14-9-21(39)10-15-37)28-24(18-38(30(28)40)31(41)42-32(2,3)4)27(19)22-8-12-33-29-23(22)11-13-36(29)5;1-16-13-22(31-23-4-3-17(14-29-23)33-11-6-18(34)7-12-33)25-21(15-30-27(25)35)24(16)19-5-9-28-26-20(19)8-10-32(26)2;1-14-11-18(27-19-6-5-15(12-26-19)28-9-7-16(30)8-10-28)20-17(21(14)25)13-29(22(20)31)23(32)33-24(2,3)4;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h6-8,11-13,16-17,21,39H,9-10,14-15,18H2,1-5H3,(H,34,35);3-5,8-10,13-14,18,34H,6-7,11-12,15H2,1-2H3,(H,29,31)(H,30,35);5-6,11-12,16,30H,7-10,13H2,1-4H3,(H,26,27);6-9H,1-5H3
• InChIKey: GALXWYIQNGUMGK-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 339.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.34
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158197108) is tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1-c1ccnc3c1ccn3C)CN(C(=O)OC(C)(C)C)C2=O.Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1-c1ccnc3c1ccn3C)CNC2=O.Cc1cc(Nc2ccc(N3CCC(O)CC3)cn2)c2c(c1Cl)CN(C(=O)OC(C)(C)C)C2=O.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.

What is the InChIKey of tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is GALXWYIQNGUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4.C27H28N6O2.C24H29ClN4O4.C14H19BN2O2/c1-19-16-25(35-26-7-6-20(17-34-26)37-14-9-21(39)10-15-37)28-24(18-38(30(28)40)31(41)42-32(2,3)4)27(19)22-8-12-33-29-23(22)11-13-36(29)5;1-16-13-22(31-23-4-3-17(14-29-23)33-11-6-18(34)7-12-33)25-21(15-30-27(25)35)24(16)19-5-9-28-26-20(19)8-10-32(26)2;1-14-11-18(27-19-6-5-15(12-26-19)28-9-7-16(30)8-10-28)20-17(21(14)25)13-29(22(20)31)23(32)33-24(2,3)4;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h6-8,11-13,16-17,21,39H,9-10,14-15,18H2,1-5H3,(H,34,35);3-5,8-10,13-14,18,34H,6-7,11-12,15H2,1-2H3,(H,29,31)(H,30,35);5-6,11-12,16,30H,7-10,13H2,1-4H3,(H,26,27);6-9H,1-5H3.

What are the key properties of tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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 1768.34 g/mol, XLogP of 15.94, 12 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-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 158197108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).