1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone

C46H53ClN6O7S — CID 157479059

About 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone

1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone (PubChem CID 157479059) has the molecular formula C46H53ClN6O7S and a molecular weight of 869.48 g/mol. Its IUPAC name is 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone
• PubChem CID: 157479059
• Molecular Formula: C46H53ClN6O7S
• Molecular Weight: 869.48 g/mol
• Exact Mass: 868.34
• IUPAC Name: 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone
• SMILES: CN1CC2(CC(Oc3ccc(S(=O)(=O)CC(=O)c4ccc(N5CCN(CC6=C(C78CC(Cl)(C7)C8)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc3[N+](=O)[O-])C2)C1
• InChI: InChI=1S/C46H53ClN6O7S/c1-43(2)10-8-31(37(21-43)45-25-46(47,26-45)27-45)23-51-12-14-52(15-13-51)32-4-6-36(41(17-32)59-33-16-30-9-11-48-42(30)49-22-33)39(54)24-61(57,58)35-5-7-40(38(18-35)53(55)56)60-34-19-44(20-34)28-50(3)29-44/h4-7,9,11,16-18,22,34H,8,10,12-15,19-21,23-29H2,1-3H3,(H,48,49)
• InChIKey: GLSPBGWGRDGXTB-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 151.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.48
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone (CID 157479059) is 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone is CN1CC2(CC(Oc3ccc(S(=O)(=O)CC(=O)c4ccc(N5CCN(CC6=C(C78CC(Cl)(C7)C8)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc3[N+](=O)[O-])C2)C1.

What is the InChIKey of 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone?

The InChIKey is GLSPBGWGRDGXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN6O7S/c1-43(2)10-8-31(37(21-43)45-25-46(47,26-45)27-45)23-51-12-14-52(15-13-51)32-4-6-36(41(17-32)59-33-16-30-9-11-48-42(30)49-22-33)39(54)24-61(57,58)35-5-7-40(38(18-35)53(55)56)60-34-19-44(20-34)28-50(3)29-44/h4-7,9,11,16-18,22,34H,8,10,12-15,19-21,23-29H2,1-3H3,(H,48,49).

What are the key properties of 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone?

1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone has a molecular weight of 869.48 g/mol, XLogP of 8.18, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3-nitrophenyl]sulfonylethanone is sourced from PubChem (CID 157479059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).