4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H45ClN6O7S — CID 157305694

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 157305694) has the molecular formula C43H45ClN6O7S and a molecular weight of 825.39 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 157305694
• Molecular Formula: C43H45ClN6O7S
• Molecular Weight: 825.39 g/mol
• Exact Mass: 824.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H]1CCc2c(cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])O1
• InChI: InChI=1S/C43H45ClN6O7S/c1-27-4-10-35-38(50(52)53)22-34(23-40(35)56-27)58(54,55)47-42(51)36-11-9-32(21-39(36)57-33-20-29-13-15-45-41(29)46-25-33)49-18-16-48(17-19-49)26-30-12-14-43(2,3)24-37(30)28-5-7-31(44)8-6-28/h5-9,11,13,15,20-23,25,27H,4,10,12,14,16-19,24,26H2,1-3H3,(H,45,46)(H,47,51)/t27-/m1/s1
• InChIKey: XKNAAUSUBFTDQA-HHHXNRCGSA-N
• XLogP: 8.53
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.39
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 157305694) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H]1CCc2c(cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])O1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XKNAAUSUBFTDQA-HHHXNRCGSA-N. The full InChI is InChI=1S/C43H45ClN6O7S/c1-27-4-10-35-38(50(52)53)22-34(23-40(35)56-27)58(54,55)47-42(51)36-11-9-32(21-39(36)57-33-20-29-13-15-45-41(29)46-25-33)49-18-16-48(17-19-49)26-30-12-14-43(2,3)24-37(30)28-5-7-31(44)8-6-28/h5-9,11,13,15,20-23,25,27H,4,10,12,14,16-19,24,26H2,1-3H3,(H,45,46)(H,47,51)/t27-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 825.39 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 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-[[(2R)-2-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 157305694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).