N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C57H67N7O9S — CID 168755544

About N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168755544) has the molecular formula C57H67N7O9S and a molecular weight of 1026.27 g/mol. Its IUPAC name is N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168755544
• Molecular Formula: C57H67N7O9S
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1025.47
• IUPAC Name: N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(OCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C57H67N7O9S/c1-38(2)47-7-5-6-8-48(47)51-36-61(35-39-9-12-44(71-4)13-10-39)27-28-63(51)43-32-57(33-43)22-25-62(26-23-57)42-11-15-49(53(30-42)73-45-29-41-19-24-58-54(41)59-34-45)55(65)60-74(69,70)46-14-16-52(50(31-46)64(67)68)72-37-40-17-20-56(3,66)21-18-40/h5-16,19,24,29-31,34,38,40,43,51,66H,17-18,20-23,25-28,32-33,35-37H2,1-4H3,(H,58,59)(H,60,65)/t40?,51-,56?/m0/s1
• InChIKey: DMFKHXNITRQAIK-JLVZAGSKSA-N
• XLogP: 10.14
• TPSA: 192.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168755544) is N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(OCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1.

What is the InChIKey of N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DMFKHXNITRQAIK-JLVZAGSKSA-N. The full InChI is InChI=1S/C57H67N7O9S/c1-38(2)47-7-5-6-8-48(47)51-36-61(35-39-9-12-44(71-4)13-10-39)27-28-63(51)43-32-57(33-43)22-25-62(26-23-57)42-11-15-49(53(30-42)73-45-29-41-19-24-58-54(41)59-34-45)55(65)60-74(69,70)46-14-16-52(50(31-46)64(67)68)72-37-40-17-20-56(3,66)21-18-40/h5-16,19,24,29-31,34,38,40,43,51,66H,17-18,20-23,25-28,32-33,35-37H2,1-4H3,(H,58,59)(H,60,65)/t40?,51-,56?/m0/s1.

What are the key properties of N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1026.27 g/mol, XLogP of 10.14, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168755544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).