4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C51H62N6O7S — CID 175897079

About 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175897079) has the molecular formula C51H62N6O7S and a molecular weight of 903.16 g/mol. Its IUPAC name is 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 175897079
• Molecular Formula: C51H62N6O7S
• Molecular Weight: 903.16 g/mol
• Exact Mass: 902.44
• IUPAC Name: 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC(C)c1ccccc1C1CN(Cc2ccc3occc3c2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)cc3)CC2)C1
• InChI: InChI=1S/C51H62N6O7S/c1-35(2)43-6-4-5-7-44(43)47-34-54(33-37-8-15-48-39(28-37)18-27-64-48)25-26-56(47)41-30-51(31-41)21-23-55(24-22-51)40-11-9-38(10-12-40)49(58)53-65(62,63)42-13-14-45(46(29-42)57(60)61)52-32-36-16-19-50(3,59)20-17-36/h4-15,18,27-29,35-36,41,47,52,59H,16-17,19-26,30-34H2,1-3H3,(H,53,58)
• InChIKey: SCNYCOSTBQDVNN-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 161.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	9.24
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 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 175897079) is 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CC(C)c1ccccc1C1CN(Cc2ccc3occc3c2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)cc3)CC2)C1.

What is the InChIKey of 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is SCNYCOSTBQDVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N6O7S/c1-35(2)43-6-4-5-7-44(43)47-34-54(33-37-8-15-48-39(28-37)18-27-64-48)25-26-56(47)41-30-51(31-41)21-23-55(24-22-51)40-11-9-38(10-12-40)49(58)53-65(62,63)42-13-14-45(46(29-42)57(60)61)52-32-36-16-19-50(3,59)20-17-36/h4-15,18,27-29,35-36,41,47,52,59H,16-17,19-26,30-34H2,1-3H3,(H,53,58).

What are the key properties of 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 903.16 g/mol, XLogP of 9.24, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1-benzofuran-5-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175897079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).