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

C60H72N8O10S — CID 175680289

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

N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175680289) has the molecular formula C60H72N8O10S and a molecular weight of 1097.35 g/mol. Its IUPAC name is N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175680289
• Molecular Formula: C60H72N8O10S
• Molecular Weight: 1097.35 g/mol
• Exact Mass: 1096.51
• IUPAC Name: N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc([N+](=O)[O-])c(NCC7CCC(C)(O)CC7)c7c6OC(C)(C)O7)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C60H72N8O10S/c1-38(2)46-9-7-8-10-47(46)50-37-65(36-40-11-14-44(75-6)15-12-40)27-28-67(50)43-32-60(33-43)22-25-66(26-23-60)42-13-16-48(51(30-42)76-45-29-41-19-24-61-56(41)63-35-45)57(69)64-79(73,74)52-31-49(68(71)72)53(55-54(52)77-58(3,4)78-55)62-34-39-17-20-59(5,70)21-18-39/h7-16,19,24,29-31,35,38-39,43,50,62,70H,17-18,20-23,25-28,32-34,36-37H2,1-6H3,(H,61,63)(H,64,69)/t39?,50-,59?/m0/s1
• InChIKey: JPHNZZJECRSXJY-BHOMNMKCSA-N
• XLogP: 10.68
• TPSA: 213.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.35
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175680289) is N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-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-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc([N+](=O)[O-])c(NCC7CCC(C)(O)CC7)c7c6OC(C)(C)O7)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1.

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

The InChIKey is JPHNZZJECRSXJY-BHOMNMKCSA-N. The full InChI is InChI=1S/C60H72N8O10S/c1-38(2)46-9-7-8-10-47(46)50-37-65(36-40-11-14-44(75-6)15-12-40)27-28-67(50)43-32-60(33-43)22-25-66(26-23-60)42-13-16-48(51(30-42)76-45-29-41-19-24-61-56(41)63-35-45)57(69)64-79(73,74)52-31-49(68(71)72)53(55-54(52)77-58(3,4)78-55)62-34-39-17-20-59(5,70)21-18-39/h7-16,19,24,29-31,35,38-39,43,50,62,70H,17-18,20-23,25-28,32-34,36-37H2,1-6H3,(H,61,63)(H,64,69)/t39?,50-,59?/m0/s1.

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

N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1097.35 g/mol, XLogP of 10.68, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175680289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).