4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H50ClN9O7S — CID 163322037

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 163322037) has the molecular formula C46H50ClN9O7S and a molecular weight of 908.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 163322037
• Molecular Formula: C46H50ClN9O7S
• Molecular Weight: 908.48 g/mol
• Exact Mass: 907.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)c5[nH]cnc45)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H50ClN9O7S/c1-46(2)13-9-32(37(24-46)30-3-5-33(47)6-4-30)27-54-15-17-55(18-16-54)34-7-8-36(39(22-34)63-35-21-31-10-14-48-44(31)50-26-35)45(57)53-64(60,61)40-23-38(56(58)59)41(43-42(40)51-28-52-43)49-25-29-11-19-62-20-12-29/h3-8,10,14,21-23,26,28-29,49H,9,11-13,15-20,24-25,27H2,1-2H3,(H,48,50)(H,51,52)(H,53,57)
• InChIKey: PFVMZVXYLOWBLC-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 200.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.48
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 163322037) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)c5[nH]cnc45)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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is PFVMZVXYLOWBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN9O7S/c1-46(2)13-9-32(37(24-46)30-3-5-33(47)6-4-30)27-54-15-17-55(18-16-54)34-7-8-36(39(22-34)63-35-21-31-10-14-48-44(31)50-26-35)45(57)53-64(60,61)40-23-38(56(58)59)41(43-42(40)51-28-52-43)49-25-29-11-19-62-20-12-29/h3-8,10,14,21-23,26,28-29,49H,9,11-13,15-20,24-25,27H2,1-2H3,(H,48,50)(H,51,52)(H,53,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 908.48 g/mol, XLogP of 8.54, 13 rotatable bonds, 4 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-[[6-nitro-7-(oxan-4-ylmethylamino)-1H-benzimidazol-4-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 163322037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).