(2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide

C59H81N7O11 — CID 171490845

About (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide

(2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide (PubChem CID 171490845) has the molecular formula C59H81N7O11 and a molecular weight of 1064.33 g/mol. Its IUPAC name is (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide
• PubChem CID: 171490845
• Molecular Formula: C59H81N7O11
• Molecular Weight: 1064.33 g/mol
• Exact Mass: 1063.60
• IUPAC Name: (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3cccc(OCCOCCOCCOCCOCCOCCOCCOCCNC[C@@H](C(=O)Nc4ccc5cnccc5c4)c4ccccc4)c3)cc21
• InChI: InChI=1S/C59H81N7O11/c1-45-41-65(52(39-62-45)43-69-4)42-56(67)66-44-59(2,3)57-55(66)35-47(37-63-57)33-46-9-8-12-53(34-46)77-32-31-76-30-29-75-28-27-74-26-25-73-24-23-72-22-21-71-20-19-70-18-17-61-40-54(48-10-6-5-7-11-48)58(68)64-51-14-13-50-38-60-16-15-49(50)36-51/h5-16,34-38,45,52,54,61-62H,17-33,39-44H2,1-4H3,(H,64,68)/t45-,52-,54-/m1/s1
• InChIKey: BGONFWDRYNRUFX-WHWSURBGSA-N
• XLogP: 5.66
• TPSA: 185.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.33
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide?

The IUPAC name of (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide (CID 171490845) is (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide.

What is the SMILES notation for (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide?

The canonical SMILES for (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3cccc(OCCOCCOCCOCCOCCOCCOCCOCCNC[C@@H](C(=O)Nc4ccc5cnccc5c4)c4ccccc4)c3)cc21.

What is the InChIKey of (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide?

The InChIKey is BGONFWDRYNRUFX-WHWSURBGSA-N. The full InChI is InChI=1S/C59H81N7O11/c1-45-41-65(52(39-62-45)43-69-4)42-56(67)66-44-59(2,3)57-55(66)35-47(37-63-57)33-46-9-8-12-53(34-46)77-32-31-76-30-29-75-28-27-74-26-25-73-24-23-72-22-21-71-20-19-70-18-17-61-40-54(48-10-6-5-7-11-48)58(68)64-51-14-13-50-38-60-16-15-49(50)36-51/h5-16,34-38,45,52,54,61-62H,17-33,39-44H2,1-4H3,(H,64,68)/t45-,52-,54-/m1/s1.

What are the key properties of (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide?

(2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide has a molecular weight of 1064.33 g/mol, XLogP of 5.66, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-isoquinolin-6-yl-3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-phenylpropanamide is sourced from PubChem (CID 171490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).