2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C54H68N8O8S — CID 168760158

About 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760158) has the molecular formula C54H68N8O8S and a molecular weight of 989.25 g/mol. Its IUPAC name is 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760158
• Molecular Formula: C54H68N8O8S
• Molecular Weight: 989.25 g/mol
• Exact Mass: 988.49
• IUPAC Name: 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@H]1CCC[C@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5nc4OCCN4CCC4)c3)CC2)C1
• InChI: InChI=1S/C54H68N8O8S/c1-36(2)41-8-4-5-9-42(41)43-10-6-11-46(43)61-34-54(35-61)21-26-60(27-22-54)39-12-14-44(48(31-39)70-49-30-38-18-23-55-50(38)57-52(49)69-29-28-59-24-7-25-59)51(63)58-71(67,68)40-13-15-45(47(32-40)62(65)66)56-33-37-16-19-53(3,64)20-17-37/h4-5,8-9,12-15,18,23,30-32,36-37,43,46,56,64H,6-7,10-11,16-17,19-22,24-29,33-35H2,1-3H3,(H,55,57)(H,58,63)/t37?,43-,46-,53?/m1/s1
• InChIKey: AKNZVRGAGGPPRH-OKRUBOPLSA-N
• XLogP: 9.18
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.25
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
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 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760158) is 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@H]1CCC[C@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5nc4OCCN4CCC4)c3)CC2)C1.

What is the InChIKey of 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is AKNZVRGAGGPPRH-OKRUBOPLSA-N. The full InChI is InChI=1S/C54H68N8O8S/c1-36(2)41-8-4-5-9-42(41)43-10-6-11-46(43)61-34-54(35-61)21-26-60(27-22-54)39-12-14-44(48(31-39)70-49-30-38-18-23-55-50(38)57-52(49)69-29-28-59-24-7-25-59)51(63)58-71(67,68)40-13-15-45(47(32-40)62(65)66)56-33-37-16-19-53(3,64)20-17-37/h4-5,8-9,12-15,18,23,30-32,36-37,43,46,56,64H,6-7,10-11,16-17,19-22,24-29,33-35H2,1-3H3,(H,55,57)(H,58,63)/t37?,43-,46-,53?/m1/s1.

What are the key properties of 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 989.25 g/mol, XLogP of 9.18, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(azetidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).