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

C44H48ClN7O7S — CID 146472589

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472589) has the molecular formula C44H48ClN7O7S and a molecular weight of 854.43 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472589
• Molecular Formula: C44H48ClN7O7S
• Molecular Weight: 854.43 g/mol
• Exact Mass: 853.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)[C@@H]1COc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1
• InChI: InChI=1S/C44H48ClN7O7S/c1-27(2)37-26-58-40-22-34(21-38(52(54)55)41(40)48-37)60(56,57)49-43(53)35-10-9-32(20-39(35)59-33-19-29-12-14-46-42(29)47-24-33)51-17-15-50(16-18-51)25-30-11-13-44(3,4)23-36(30)28-5-7-31(45)8-6-28/h5-10,12,14,19-22,24,27,37,48H,11,13,15-18,23,25-26H2,1-4H3,(H,46,47)(H,49,53)/t37-/m0/s1
• InChIKey: DOXKOYCECVEXPB-QNGWXLTQSA-N
• XLogP: 8.65
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.43
LogP ≤ 5	8.65
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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472589) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)[C@@H]1COc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1.

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

The InChIKey is DOXKOYCECVEXPB-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H48ClN7O7S/c1-27(2)37-26-58-40-22-34(21-38(52(54)55)41(40)48-37)60(56,57)49-43(53)35-10-9-32(20-39(35)59-33-19-29-12-14-46-42(29)47-24-33)51-17-15-50(16-18-51)25-30-11-13-44(3,4)23-36(30)28-5-7-31(45)8-6-28/h5-10,12,14,19-22,24,27,37,48H,11,13,15-18,23,25-26H2,1-4H3,(H,46,47)(H,49,53)/t37-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 854.43 g/mol, XLogP of 8.65, 11 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-[[(3R)-5-nitro-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146472589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).