tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride

C140H186Cl2N24O14 — CID 163837244

About tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride

tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride (PubChem CID 163837244) has the molecular formula C140H186Cl2N24O14 and a molecular weight of 2500.09 g/mol. Its IUPAC name is tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride
• PubChem CID: 163837244
• Molecular Formula: C140H186Cl2N24O14
• Molecular Weight: 2500.09 g/mol
• Exact Mass: 2497.40
• IUPAC Name: tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride
• SMILES: CC1NCc2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc21.CC1NCc2cnc(C(O)c3cccc(N4CCN(C)CC4)c3)cc21.CC1c2cc(C(=O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1C(=O)OC(C)(C)C.CC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1C(=O)OC(C)(C)C.CC1c2cnc(C(=O)c3cccc(N4CCN(C)CC4)c3)cc2CN1C(=O)OC(C)(C)C.CC1c2cnc(C(O)c3cccc(N4CCN(C)CC4)c3)cc2CN1C(=O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C25H34N4O3.C25H32N4O3.C25H34N4O3.C25H32N4O3.2C20H26N4O.2ClH/c2*1-17-21-14-22(26-15-19(21)16-29(17)24(31)32-25(2,3)4)23(30)18-7-6-8-20(13-18)28-11-9-27(5)10-12-28;2*1-17-21-15-26-22(14-19(21)16-29(17)24(31)32-25(2,3)4)23(30)18-7-6-8-20(13-18)28-11-9-27(5)10-12-28;1-14-18-11-19(22-13-16(18)12-21-14)20(25)15-4-3-5-17(10-15)24-8-6-23(2)7-9-24;1-14-18-13-22-19(11-16(18)12-21-14)20(25)15-4-3-5-17(10-15)24-8-6-23(2)7-9-24;;/h6-8,13-15,17,23,30H,9-12,16H2,1-5H3;6-8,13-15,17H,9-12,16H2,1-5H3;6-8,13-15,17,23,30H,9-12,16H2,1-5H3;6-8,13-15,17H,9-12,16H2,1-5H3;2*3-5,10-11,13-14,20-21,25H,6-9,12H2,1-2H3;2*1H
• InChIKey: SVBVBMFQVOAVAZ-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 373.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2500.09
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride?

The IUPAC name of tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride (CID 163837244) is tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride.

What is the SMILES notation for tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride?

The canonical SMILES for tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride is CC1NCc2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc21.CC1NCc2cnc(C(O)c3cccc(N4CCN(C)CC4)c3)cc21.CC1c2cc(C(=O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1C(=O)OC(C)(C)C.CC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1C(=O)OC(C)(C)C.CC1c2cnc(C(=O)c3cccc(N4CCN(C)CC4)c3)cc2CN1C(=O)OC(C)(C)C.CC1c2cnc(C(O)c3cccc(N4CCN(C)CC4)c3)cc2CN1C(=O)OC(C)(C)C.Cl.Cl.

What is the InChIKey of tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride?

The InChIKey is SVBVBMFQVOAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.C25H32N4O3.C25H34N4O3.C25H32N4O3.2C20H26N4O.2ClH/c2*1-17-21-14-22(26-15-19(21)16-29(17)24(31)32-25(2,3)4)23(30)18-7-6-8-20(13-18)28-11-9-27(5)10-12-28;2*1-17-21-15-26-22(14-19(21)16-29(17)24(31)32-25(2,3)4)23(30)18-7-6-8-20(13-18)28-11-9-27(5)10-12-28;1-14-18-11-19(22-13-16(18)12-21-14)20(25)15-4-3-5-17(10-15)24-8-6-23(2)7-9-24;1-14-18-13-22-19(11-16(18)12-21-14)20(25)15-4-3-5-17(10-15)24-8-6-23(2)7-9-24;;/h6-8,13-15,17,23,30H,9-12,16H2,1-5H3;6-8,13-15,17H,9-12,16H2,1-5H3;6-8,13-15,17,23,30H,9-12,16H2,1-5H3;6-8,13-15,17H,9-12,16H2,1-5H3;2*3-5,10-11,13-14,20-21,25H,6-9,12H2,1-2H3;2*1H.

What are the key properties of tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride?

tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride has a molecular weight of 2500.09 g/mol, XLogP of 20.21, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[hydroxy-[3-(4-methylpiperazin-1-yl)phenyl]methyl]-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 1-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 3-methyl-6-[3-(4-methylpiperazin-1-yl)benzoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;(1-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;(3-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)-[3-(4-methylpiperazin-1-yl)phenyl]methanol;dihydrochloride is sourced from PubChem (CID 163837244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).