tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 157423503

About tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 157423503) 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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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: 157423503
• 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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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: CC1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C.CC1c2c(Cl)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21
• InChI: InChI=1S/C32H36N6O4.C27H28N6O2.C24H29ClN4O4.C14H19BN2O2/c1-19-27-23(22-10-14-33-29-24(22)13-15-36(29)5)7-8-25(28(27)30(40)38(19)31(41)42-32(2,3)4)35-26-9-6-20(18-34-26)37-16-11-21(39)12-17-37;1-16-24-20(19-7-11-28-26-21(19)10-12-32(26)2)4-5-22(25(24)27(35)30-16)31-23-6-3-17(15-29-23)33-13-8-18(34)9-14-33;1-14-20-17(25)6-7-18(21(20)22(31)29(14)23(32)33-24(2,3)4)27-19-8-5-15(13-26-19)28-11-9-16(30)10-12-28;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h6-10,13-15,18-19,21,39H,11-12,16-17H2,1-5H3,(H,34,35);3-7,10-12,15-16,18,34H,8-9,13-14H2,1-2H3,(H,29,31)(H,30,35);5-8,13-14,16,30H,9-12H2,1-4H3,(H,26,27);6-9H,1-5H3
• InChIKey: BPRNSMRYDHPOBS-UHFFFAOYSA-N
• XLogP: 16.70
• 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	16.70
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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 157423503) is tert-butyl 7-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 CC1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C.CC1c2c(Cl)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C.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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 BPRNSMRYDHPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4.C27H28N6O2.C24H29ClN4O4.C14H19BN2O2/c1-19-27-23(22-10-14-33-29-24(22)13-15-36(29)5)7-8-25(28(27)30(40)38(19)31(41)42-32(2,3)4)35-26-9-6-20(18-34-26)37-16-11-21(39)12-17-37;1-16-24-20(19-7-11-28-26-21(19)10-12-32(26)2)4-5-22(25(24)27(35)30-16)31-23-6-3-17(15-29-23)33-13-8-18(34)9-14-33;1-14-20-17(25)6-7-18(21(20)22(31)29(14)23(32)33-24(2,3)4)27-19-8-5-15(13-26-19)28-11-9-16(30)10-12-28;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h6-10,13-15,18-19,21,39H,11-12,16-17H2,1-5H3,(H,34,35);3-7,10-12,15-16,18,34H,8-9,13-14H2,1-2H3,(H,29,31)(H,30,35);5-8,13-14,16,30H,9-12H2,1-4H3,(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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 16.70, 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]-1-methyl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-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]-3-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 157423503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).