4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H59ClN7O6PS — CID 160598262

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 160598262) has the molecular formula C49H59ClN7O6PS and a molecular weight of 940.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 160598262
• Molecular Formula: C49H59ClN7O6PS
• Molecular Weight: 940.55 g/mol
• Exact Mass: 939.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=P1(C)CCN(C[C@@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C49H59ClN7O6PS/c1-34(32-55-22-24-64(4,5)25-23-55)26-36-8-12-42(29-45(36)57(59)60)65(61,62)53-48(58)43-13-11-40(28-46(43)63-41-27-37-15-17-51-47(37)52-31-41)56-20-18-54(19-21-56)33-38-14-16-49(2,3)30-44(38)35-6-9-39(50)10-7-35/h6-13,15,17,27-29,31,34H,4,14,16,18-26,30,32-33H2,1-3,5H3,(H,51,52)(H,53,58)/t34-/m0/s1
• InChIKey: FNUAWZPKPOHCCQ-UMSFTDKQSA-N
• XLogP: 9.40
• TPSA: 154.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.55
LogP ≤ 5	9.40
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'}, {'alert_name': 'phosphor', '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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 160598262) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=P1(C)CCN(C[C@@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FNUAWZPKPOHCCQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C49H59ClN7O6PS/c1-34(32-55-22-24-64(4,5)25-23-55)26-36-8-12-42(29-45(36)57(59)60)65(61,62)53-48(58)43-13-11-40(28-46(43)63-41-27-37-15-17-51-47(37)52-31-41)56-20-18-54(19-21-56)33-38-14-16-49(2,3)30-44(38)35-6-9-39(50)10-7-35/h6-13,15,17,27-29,31,34H,4,14,16,18-26,30,32-33H2,1-3,5H3,(H,51,52)(H,53,58)/t34-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 940.55 g/mol, XLogP of 9.40, 14 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-[4-[(2S)-2-methyl-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 160598262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).