4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H48ClN7O7S — CID 137357901

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 137357901) has the molecular formula C45H48ClN7O7S and a molecular weight of 866.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 137357901
• Molecular Formula: C45H48ClN7O7S
• Molecular Weight: 866.44 g/mol
• Exact Mass: 865.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5[C@H]6COC[C@@H]56)cc4[N+](=O)[O-])c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H48ClN7O7S/c1-45(2)13-11-30(36(22-45)28-3-5-31(46)6-4-28)25-51-15-17-52(18-16-51)33-8-9-35(41(21-33)60-34-19-29-12-14-47-43(29)49-23-34)44(54)50-61(57,58)42-10-7-32(20-40(42)53(55)56)48-24-37-38-26-59-27-39(37)38/h3-10,12,14,19-21,23,37-39,48H,11,13,15-18,22,24-27H2,1-2H3,(H,47,49)(H,50,54)/t37?,38-,39+
• InChIKey: GCTRSDCAFKUJEO-FAGGOITRSA-N
• XLogP: 8.13
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.44
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 137357901) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5[C@H]6COC[C@@H]56)cc4[N+](=O)[O-])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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is GCTRSDCAFKUJEO-FAGGOITRSA-N. The full InChI is InChI=1S/C45H48ClN7O7S/c1-45(2)13-11-30(36(22-45)28-3-5-31(46)6-4-28)25-51-15-17-52(18-16-51)33-8-9-35(41(21-33)60-34-19-29-12-14-47-43(29)49-23-34)44(54)50-61(57,58)42-10-7-32(20-40(42)53(55)56)48-24-37-38-26-59-27-39(37)38/h3-10,12,14,19-21,23,37-39,48H,11,13,15-18,22,24-27H2,1-2H3,(H,47,49)(H,50,54)/t37?,38-,39+.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 866.44 g/mol, XLogP of 8.13, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-[2-nitro-4-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 137357901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).