2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C44H61N7O6S — CID 177108400

About 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 177108400) has the molecular formula C44H61N7O6S and a molecular weight of 816.08 g/mol. Its IUPAC name is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 177108400
• Molecular Formula: C44H61N7O6S
• Molecular Weight: 816.08 g/mol
• Exact Mass: 815.44
• IUPAC Name: 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(C(C)C)CCN1C1CC2(CCN(c3ccc(C(N)=O)c(S(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c3)CC2)C1
• InChI: InChI=1S/C44H61N7O6S/c1-29(2)35-8-6-7-9-36(35)39-28-49(30(3)4)20-21-50(39)33-24-44(25-33)16-18-48(19-17-44)32-10-11-37(41(45)52)40(22-32)58(56,57)34-23-38(51(54)55)42(47-27-34)46-26-31-12-14-43(5,53)15-13-31/h6-11,22-23,27,29-31,33,39,53H,12-21,24-26,28H2,1-5H3,(H2,45,52)(H,46,47)/t31?,39-,43?/m0/s1
• InChIKey: FLRNOEWFXYDBKV-FOGNMGJQSA-N
• XLogP: 6.91
• TPSA: 175.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.08
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
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 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 177108400) is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CN(C(C)C)CCN1C1CC2(CCN(c3ccc(C(N)=O)c(S(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c3)CC2)C1.

What is the InChIKey of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is FLRNOEWFXYDBKV-FOGNMGJQSA-N. The full InChI is InChI=1S/C44H61N7O6S/c1-29(2)35-8-6-7-9-36(35)39-28-49(30(3)4)20-21-50(39)33-24-44(25-33)16-18-48(19-17-44)32-10-11-37(41(45)52)40(22-32)58(56,57)34-23-38(51(54)55)42(47-27-34)46-26-31-12-14-43(5,53)15-13-31/h6-11,22-23,27,29-31,33,39,53H,12-21,24-26,28H2,1-5H3,(H2,45,52)(H,46,47)/t31?,39-,43?/m0/s1.

What are the key properties of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 816.08 g/mol, XLogP of 6.91, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 177108400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).