4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

C45H59N7O6 — CID 171490967

About 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 171490967) has the molecular formula C45H59N7O6 and a molecular weight of 794.01 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 171490967
• Molecular Formula: C45H59N7O6
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.45
• IUPAC Name: 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3cccc(OCCOCCOCCN[C@H](C)c4ccc(C(=O)Nc5ccncc5)cc4)c3)cc21
• InChI: InChI=1S/C45H59N7O6/c1-32-28-51(39(27-48-32)30-55-5)29-42(53)52-31-45(3,4)43-41(52)25-35(26-49-43)23-34-7-6-8-40(24-34)58-22-21-57-20-19-56-18-17-47-33(2)36-9-11-37(12-10-36)44(54)50-38-13-15-46-16-14-38/h6-16,24-26,32-33,39,47-48H,17-23,27-31H2,1-5H3,(H,46,50,54)/t32-,33-,39-/m1/s1
• InChIKey: RIWGCGOHHNZOSB-AQLHNQTESA-N
• XLogP: 5.02
• TPSA: 139.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 171490967) is 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3cccc(OCCOCCOCCN[C@H](C)c4ccc(C(=O)Nc5ccncc5)cc4)c3)cc21.

What is the InChIKey of 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The InChIKey is RIWGCGOHHNZOSB-AQLHNQTESA-N. The full InChI is InChI=1S/C45H59N7O6/c1-32-28-51(39(27-48-32)30-55-5)29-42(53)52-31-45(3,4)43-41(52)25-35(26-49-43)23-34-7-6-8-40(24-34)58-22-21-57-20-19-56-18-17-47-33(2)36-9-11-37(12-10-36)44(54)50-38-13-15-46-16-14-38/h6-16,24-26,32-33,39,47-48H,17-23,27-31H2,1-5H3,(H,46,50,54)/t32-,33-,39-/m1/s1.

What are the key properties of 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 794.01 g/mol, XLogP of 5.02, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-[2-[2-[3-[[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]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 171490967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).