4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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

C50H59N7O7S — CID 158232840

About 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 158232840) has the molecular formula C50H59N7O7S and a molecular weight of 902.13 g/mol. Its IUPAC name is 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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: 158232840
• Molecular Formula: C50H59N7O7S
• Molecular Weight: 902.13 g/mol
• Exact Mass: 901.42
• IUPAC Name: 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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: CC1CC(c2ccccc2C2CC2)N(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)C1
• InChI: InChI=1S/C50H59N7O7S/c1-32-23-44(41-6-4-3-5-40(41)34-7-8-34)56(31-32)37-27-50(28-37)18-21-55(22-19-50)36-9-11-42(46(25-36)64-38-24-35-15-20-51-47(35)53-30-38)48(58)54-65(62,63)39-10-12-43(45(26-39)57(60)61)52-29-33-13-16-49(2,59)17-14-33/h3-6,9-12,15,20,24-26,30,32-34,37,44,52,59H,7-8,13-14,16-19,21-23,27-29,31H2,1-2H3,(H,51,53)(H,54,58)
• InChIKey: GEPCNWPIJXKAMY-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 183.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.13
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 158232840) is 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 CC1CC(c2ccccc2C2CC2)N(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)C1.

What is the InChIKey of 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 GEPCNWPIJXKAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N7O7S/c1-32-23-44(41-6-4-3-5-40(41)34-7-8-34)56(31-32)37-27-50(28-37)18-21-55(22-19-50)36-9-11-42(46(25-36)64-38-24-35-15-20-51-47(35)53-30-38)48(58)54-65(62,63)39-10-12-43(45(26-39)57(60)61)52-29-33-13-16-49(2,59)17-14-33/h3-6,9-12,15,20,24-26,30,32-34,37,44,52,59H,7-8,13-14,16-19,21-23,27-29,31H2,1-2H3,(H,51,53)(H,54,58).

What are the key properties of 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 902.13 g/mol, XLogP of 9.44, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-cyclopropylphenyl)-4-methylpyrrolidin-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 158232840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).