2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C51H65N7O9S — CID 177108256

About 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 177108256) has the molecular formula C51H65N7O9S and a molecular weight of 952.19 g/mol. Its IUPAC name is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 177108256
• Molecular Formula: C51H65N7O9S
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.46
• IUPAC Name: 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(N)=O)c(S(=O)(=O)c6cnc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)c2c1OCCO2
• InChI: InChI=1S/C51H65N7O9S/c1-33(2)39-7-5-6-8-40(39)43-32-55(31-35-9-12-44(65-4)47-46(35)66-23-24-67-47)21-22-57(43)37-27-51(28-37)17-19-56(20-18-51)36-10-11-41(48(52)59)45(25-36)68(63,64)38-26-42(58(61)62)49(54-30-38)53-29-34-13-15-50(3,60)16-14-34/h5-12,25-26,30,33-34,37,43,60H,13-24,27-29,31-32H2,1-4H3,(H2,52,59)(H,53,54)/t34?,43-,50?/m0/s1
• InChIKey: FAEKEJSPJYBCEG-ZXERHAKTSA-N
• XLogP: 7.49
• TPSA: 202.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 177108256) is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(N)=O)c(S(=O)(=O)c6cnc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)c2c1OCCO2.

What is the InChIKey of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is FAEKEJSPJYBCEG-ZXERHAKTSA-N. The full InChI is InChI=1S/C51H65N7O9S/c1-33(2)39-7-5-6-8-40(39)43-32-55(31-35-9-12-44(65-4)47-46(35)66-23-24-67-47)21-22-57(43)37-27-51(28-37)17-19-56(20-18-51)36-10-11-41(48(52)59)45(25-36)68(63,64)38-26-42(58(61)62)49(54-30-38)53-29-34-13-15-50(3,60)16-14-34/h5-12,25-26,30,33-34,37,43,60H,13-24,27-29,31-32H2,1-4H3,(H2,52,59)(H,53,54)/t34?,43-,50?/m0/s1.

What are the key properties of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 952.19 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 177108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).