4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C56H65FN8O9S — CID 168755567

About 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 168755567) has the molecular formula C56H65FN8O9S and a molecular weight of 1045.25 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 168755567
• Molecular Formula: C56H65FN8O9S
• Molecular Weight: 1045.25 g/mol
• Exact Mass: 1044.46
• IUPAC Name: 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCOCC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]cc(F)c7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1OC
• InChI: InChI=1S/C56H65FN8O9S/c1-36(2)43-7-5-6-8-44(43)50-35-62(34-38-9-14-51(71-3)53(25-38)72-4)21-22-64(50)40-29-56(30-40)17-19-63(20-18-56)39-10-12-45(52(26-39)74-41-27-46-47(57)33-60-54(46)59-32-41)55(66)61-75(69,70)42-11-13-48(49(28-42)65(67)68)58-31-37-15-23-73-24-16-37/h5-14,25-28,32-33,36-37,40,50,58H,15-24,29-31,34-35H2,1-4H3,(H,59,60)(H,61,66)/t50-/m0/s1
• InChIKey: LFCNIKJHBGFTBI-DPDRHGIRSA-N
• XLogP: 9.81
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.25
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 168755567) is 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCOCC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]cc(F)c7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1OC.

What is the InChIKey of 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is LFCNIKJHBGFTBI-DPDRHGIRSA-N. The full InChI is InChI=1S/C56H65FN8O9S/c1-36(2)43-7-5-6-8-44(43)50-35-62(34-38-9-14-51(71-3)53(25-38)72-4)21-22-64(50)40-29-56(30-40)17-19-63(20-18-56)39-10-12-45(52(26-39)74-41-27-46-47(57)33-60-54(46)59-32-41)55(66)61-75(69,70)42-11-13-48(49(28-42)65(67)68)58-31-37-15-23-73-24-16-37/h5-14,25-28,32-33,36-37,40,50,58H,15-24,29-31,34-35H2,1-4H3,(H,59,60)(H,61,66)/t50-/m0/s1.

What are the key properties of 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 1045.25 g/mol, XLogP of 9.81, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 168755567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).