4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

C53H75N7O10 — CID 171490787

About 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 171490787) has the molecular formula C53H75N7O10 and a molecular weight of 970.22 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 171490787
• Molecular Formula: C53H75N7O10
• Molecular Weight: 970.22 g/mol
• Exact Mass: 969.56
• IUPAC Name: 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3OCCOCCOCCOCCOCCOCCOCCN[C@H](C)c3ccc(C(=O)Nc4ccncc4)cc3)cc21
• InChI: InChI=1S/C53H75N7O10/c1-40-36-59(47(35-56-40)38-63-5)37-50(61)60-39-53(3,4)51-48(60)33-42(34-57-51)32-45-8-6-7-9-49(45)70-31-30-69-29-28-68-27-26-67-25-24-66-23-22-65-21-20-64-19-18-55-41(2)43-10-12-44(13-11-43)52(62)58-46-14-16-54-17-15-46/h6-17,33-34,40-41,47,55-56H,18-32,35-39H2,1-5H3,(H,54,58,62)/t40-,41-,47-/m1/s1
• InChIKey: WDEILGQNAQQMJH-PTJQPIPFSA-N
• XLogP: 5.08
• TPSA: 176.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.22
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 171490787) is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3OCCOCCOCCOCCOCCOCCOCCN[C@H](C)c3ccc(C(=O)Nc4ccncc4)cc3)cc21.

What is the InChIKey of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The InChIKey is WDEILGQNAQQMJH-PTJQPIPFSA-N. The full InChI is InChI=1S/C53H75N7O10/c1-40-36-59(47(35-56-40)38-63-5)37-50(61)60-39-53(3,4)51-48(60)33-42(34-57-51)32-45-8-6-7-9-49(45)70-31-30-69-29-28-68-27-26-67-25-24-66-23-22-65-21-20-64-19-18-55-41(2)43-10-12-44(13-11-43)52(62)58-46-14-16-54-17-15-46/h6-17,33-34,40-41,47,55-56H,18-32,35-39H2,1-5H3,(H,54,58,62)/t40-,41-,47-/m1/s1.

What are the key properties of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 970.22 g/mol, XLogP of 5.08, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 171490787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).