4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide

C46H53ClN8O5 — CID 142303952

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide (PubChem CID 142303952) has the molecular formula C46H53ClN8O5 and a molecular weight of 833.43 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide
• PubChem CID: 142303952
• Molecular Formula: C46H53ClN8O5
• Molecular Weight: 833.43 g/mol
• Exact Mass: 832.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide
• SMILES: CN(NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C46H53ClN8O5/c1-46(2)16-12-34(40(27-46)32-4-6-35(47)7-5-32)30-53-18-20-54(21-19-53)37-8-10-39(43(26-37)60-38-24-33-13-17-48-44(33)50-29-38)45(56)51-52(3)36-9-11-41(42(25-36)55(57)58)49-28-31-14-22-59-23-15-31/h4-11,13,17,24-26,29,31,49H,12,14-16,18-23,27-28,30H2,1-3H3,(H,48,50)(H,51,56)
• InChIKey: UGQFMLIYEZDAHL-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 141.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.43
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide (CID 142303952) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide is CN(NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide?

The InChIKey is UGQFMLIYEZDAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN8O5/c1-46(2)16-12-34(40(27-46)32-4-6-35(47)7-5-32)30-53-18-20-54(21-19-53)37-8-10-39(43(26-37)60-38-24-33-13-17-48-44(33)50-29-38)45(56)51-52(3)36-9-11-41(42(25-36)55(57)58)49-28-31-14-22-59-23-15-31/h4-11,13,17,24-26,29,31,49H,12,14-16,18-23,27-28,30H2,1-3H3,(H,48,50)(H,51,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide has a molecular weight of 833.43 g/mol, XLogP of 9.32, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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'-methyl-N'-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzohydrazide is sourced from PubChem (CID 142303952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).