1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone

C51H64ClN7O7SSi — CID 157253585

About 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone

1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone (PubChem CID 157253585) has the molecular formula C51H64ClN7O7SSi and a molecular weight of 982.72 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone
• PubChem CID: 157253585
• Molecular Formula: C51H64ClN7O7SSi
• Molecular Weight: 982.72 g/mol
• Exact Mass: 981.40
• IUPAC Name: 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCN(CCC[Si](C)(C)O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C51H64ClN7O7SSi/c1-51(2)18-14-39(45(31-51)37-6-8-40(52)9-7-37)34-57-23-25-58(26-24-57)41-10-12-44(49(29-41)66-42-28-38-15-19-53-50(38)55-33-42)48(60)35-67(63,64)43-11-13-46(47(30-43)59(61)62)54-32-36-16-21-56(22-17-36)20-5-27-68(3,4)65/h6-13,15,19,28-30,33,36,54,65H,5,14,16-18,20-27,31-32,34-35H2,1-4H3,(H,53,55)
• InChIKey: CDGGOUMJVWSADV-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 174.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.72
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone (CID 157253585) is 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCN(CCC[Si](C)(C)O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone?

The InChIKey is CDGGOUMJVWSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64ClN7O7SSi/c1-51(2)18-14-39(45(31-51)37-6-8-40(52)9-7-37)34-57-23-25-58(26-24-57)41-10-12-44(49(29-41)66-42-28-38-15-19-53-50(38)55-33-42)48(60)35-67(63,64)43-11-13-46(47(30-43)59(61)62)54-32-36-16-21-56(22-17-36)20-5-27-68(3,4)65/h6-13,15,19,28-30,33,36,54,65H,5,14,16-18,20-27,31-32,34-35H2,1-4H3,(H,53,55).

What are the key properties of 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone?

1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone has a molecular weight of 982.72 g/mol, XLogP of 10.07, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[[1-[3-[hydroxy(dimethyl)silyl]propyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylethanone is sourced from PubChem (CID 157253585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).