4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C58H68N8O8S — CID 168755345

About 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168755345) has the molecular formula C58H68N8O8S and a molecular weight of 1037.30 g/mol. Its IUPAC name is 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168755345
• Molecular Formula: C58H68N8O8S
• Molecular Weight: 1037.30 g/mol
• Exact Mass: 1036.49
• IUPAC Name: 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C58H68N8O8S/c1-38(2)47-6-4-5-7-48(47)52-37-63(36-40-8-9-41-17-27-73-53(41)28-40)25-26-65(52)44-32-58(33-44)20-23-64(24-21-58)43-10-12-49(54(30-43)74-45-29-42-16-22-59-55(42)61-35-45)56(67)62-75(71,72)46-11-13-50(51(31-46)66(69)70)60-34-39-14-18-57(3,68)19-15-39/h4-13,16,22,28-31,35,38-39,44,52,60,68H,14-15,17-21,23-27,32-34,36-37H2,1-3H3,(H,59,61)(H,62,67)/t39?,52-,57?/m0/s1
• InChIKey: MFOMNNJQBNJIBK-ASKGJOMGSA-N
• XLogP: 10.10
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.30
LogP ≤ 5	10.10
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 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168755345) is 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MFOMNNJQBNJIBK-ASKGJOMGSA-N. The full InChI is InChI=1S/C58H68N8O8S/c1-38(2)47-6-4-5-7-48(47)52-37-63(36-40-8-9-41-17-27-73-53(41)28-40)25-26-65(52)44-32-58(33-44)20-23-64(24-21-58)43-10-12-49(54(30-43)74-45-29-42-16-22-59-55(42)61-35-45)56(67)62-75(71,72)46-11-13-50(51(31-46)66(69)70)60-34-39-14-18-57(3,68)19-15-39/h4-13,16,22,28-31,35,38-39,44,52,60,68H,14-15,17-21,23-27,32-34,36-37H2,1-3H3,(H,59,61)(H,62,67)/t39?,52-,57?/m0/s1.

What are the key properties of 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1037.30 g/mol, XLogP of 10.10, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-(2,3-dihydro-1-benzofuran-6-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168755345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).