N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H58N8O8S — CID 168761284

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

N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168761284) has the molecular formula C48H58N8O8S and a molecular weight of 907.11 g/mol. Its IUPAC name is N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168761284
• Molecular Formula: C48H58N8O8S
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.41
• IUPAC Name: N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C48H58N8O8S/c1-31(2)37-6-4-5-7-38(37)41-30-63-23-22-55(41)35-26-48(27-35)17-20-54(21-18-48)34-8-9-39(42(25-34)64-36-24-33-14-19-49-44(33)51-29-36)46(57)53-65(61,62)43-11-10-40(45(52-43)56(59)60)50-28-32-12-15-47(3,58)16-13-32/h4-11,14,19,24-25,29,31-32,35,41,50,58H,12-13,15-18,20-23,26-28,30H2,1-3H3,(H,49,51)(H,53,57)/t32?,41-,47?/m0/s1
• InChIKey: QFRDTEDLYBESNA-ZRAPEXMUSA-N
• XLogP: 8.08
• TPSA: 205.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	8.08
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 N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168761284) is N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-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-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is QFRDTEDLYBESNA-ZRAPEXMUSA-N. The full InChI is InChI=1S/C48H58N8O8S/c1-31(2)37-6-4-5-7-38(37)41-30-63-23-22-55(41)35-26-48(27-35)17-20-54(21-18-48)34-8-9-39(42(25-34)64-36-24-33-14-19-49-44(33)51-29-36)46(57)53-65(61,62)43-11-10-40(45(52-43)56(59)60)50-28-32-12-15-47(3,58)16-13-32/h4-11,14,19,24-25,29,31-32,35,41,50,58H,12-13,15-18,20-23,26-28,30H2,1-3H3,(H,49,51)(H,53,57)/t32?,41-,47?/m0/s1.

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

N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 907.11 g/mol, XLogP of 8.08, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168761284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).