4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H56ClN7O8S — CID 141475782

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 141475782) has the molecular formula C50H56ClN7O8S and a molecular weight of 950.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 141475782
• Molecular Formula: C50H56ClN7O8S
• Molecular Weight: 950.56 g/mol
• Exact Mass: 949.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CC6(C5)CN(C5CCOCC5)C6)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H56ClN7O8S/c1-49(2)15-11-35(43(28-49)33-3-5-36(51)6-4-33)30-55-17-19-56(20-18-55)38-7-9-42(46(24-38)65-39-23-34-12-16-52-47(34)53-29-39)48(59)54-67(62,63)41-8-10-45(44(25-41)58(60)61)66-40-26-50(27-40)31-57(32-50)37-13-21-64-22-14-37/h3-10,12,16,23-25,29,37,40H,11,13-15,17-22,26-28,30-32H2,1-2H3,(H,52,53)(H,54,59)
• InChIKey: WUHGEDLAWBOTGK-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 172.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.56
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 141475782) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CC6(C5)CN(C5CCOCC5)C6)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WUHGEDLAWBOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN7O8S/c1-49(2)15-11-35(43(28-49)33-3-5-36(51)6-4-33)30-55-17-19-56(20-18-55)38-7-9-42(46(24-38)65-39-23-34-12-16-52-47(34)53-29-39)48(59)54-67(62,63)41-8-10-45(44(25-41)58(60)61)66-40-26-50(27-40)31-57(32-50)37-13-21-64-22-14-37/h3-10,12,16,23-25,29,37,40H,11,13-15,17-22,26-28,30-32H2,1-2H3,(H,52,53)(H,54,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 950.56 g/mol, XLogP of 8.84, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 141475782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).