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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone

C48H57ClN6O7S — CID 162209136

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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone (PubChem CID 162209136) has the molecular formula C48H57ClN6O7S and a molecular weight of 897.54 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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone
• PubChem CID: 162209136
• Molecular Formula: C48H57ClN6O7S
• Molecular Weight: 897.54 g/mol
• Exact Mass: 896.37
• 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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CC6(CCOCC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(Cl)(C2)C3)C1
• InChI: InChI=1S/C48H57ClN6O7S/c1-45(2)9-7-34(39(24-45)47-29-48(49,30-47)31-47)27-53-13-15-54(16-14-53)35-3-5-38(43(20-35)62-36-19-33-8-12-50-44(33)52-26-36)42(56)28-63(59,60)37-4-6-40(41(21-37)55(57)58)51-25-32-22-46(23-32)10-17-61-18-11-46/h3-6,8,12,19-21,26,32,51H,7,9-11,13-18,22-25,27-31H2,1-2H3,(H,50,52)
• InChIKey: ZSPJFHQXHQCINX-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.54
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone (CID 162209136) 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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CC6(CCOCC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(Cl)(C2)C3)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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone?

The InChIKey is ZSPJFHQXHQCINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN6O7S/c1-45(2)9-7-34(39(24-45)47-29-48(49,30-47)31-47)27-53-13-15-54(16-14-53)35-3-5-38(43(20-35)62-36-19-33-8-12-50-44(33)52-26-36)42(56)28-63(59,60)37-4-6-40(41(21-37)55(57)58)51-25-32-22-46(23-32)10-17-61-18-11-46/h3-6,8,12,19-21,26,32,51H,7,9-11,13-18,22-25,27-31H2,1-2H3,(H,50,52).

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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone has a molecular weight of 897.54 g/mol, XLogP of 9.33, 14 rotatable bonds, 2 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-[3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonylethanone is sourced from PubChem (CID 162209136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).