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

C59H70N8O7S — CID 168755357

About N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168755357) has the molecular formula C59H70N8O7S and a molecular weight of 1035.32 g/mol. Its IUPAC name is N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168755357
• Molecular Formula: C59H70N8O7S
• Molecular Weight: 1035.32 g/mol
• Exact Mass: 1034.51
• IUPAC Name: N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1C1CN(C2CCCc3ccccc32)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/C59H70N8O7S/c1-39(2)47-11-6-7-13-49(47)54-38-65(52-14-8-10-41-9-4-5-12-48(41)52)29-30-66(54)44-34-59(35-44)24-27-64(28-25-59)43-15-17-50(55(32-43)74-45-31-42-21-26-60-56(42)62-37-45)57(68)63-75(72,73)46-16-18-51(53(33-46)67(70)71)61-36-40-19-22-58(3,69)23-20-40/h4-7,9,11-13,15-18,21,26,31-33,37,39-40,44,52,54,61,69H,8,10,14,19-20,22-25,27-30,34-36,38H2,1-3H3,(H,60,62)(H,63,68)
• InChIKey: FZWKZQMPZSXTGX-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 186.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.32
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168755357) is N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1C1CN(C2CCCc3ccccc32)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 N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FZWKZQMPZSXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70N8O7S/c1-39(2)47-11-6-7-13-49(47)54-38-65(52-14-8-10-41-9-4-5-12-48(41)52)29-30-66(54)44-34-59(35-44)24-27-64(28-25-59)43-15-17-50(55(32-43)74-45-31-42-21-26-60-56(42)62-37-45)57(68)63-75(72,73)46-16-18-51(53(33-46)67(70)71)61-36-40-19-22-58(3,69)23-20-40/h4-7,9,11-13,15-18,21,26,31-33,37,39-40,44,52,54,61,69H,8,10,14,19-20,22-25,27-30,34-36,38H2,1-3H3,(H,60,62)(H,63,68).

What are the key properties of N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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 1035.32 g/mol, XLogP of 11.04, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[2-(2-propan-2-ylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)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 168755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).