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

C50H61ClN7O7PS — CID 161196496

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 161196496) has the molecular formula C50H61ClN7O7PS and a molecular weight of 970.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 161196496
• Molecular Formula: C50H61ClN7O7PS
• Molecular Weight: 970.57 g/mol
• Exact Mass: 969.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=P1(C)CCN(C(CCc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])COC)CC1
• InChI: InChI=1S/C50H61ClN7O7PS/c1-50(2)18-16-38(45(31-50)35-6-10-39(51)11-7-35)33-55-20-22-56(23-21-55)40-13-15-44(47(29-40)65-42-28-37-17-19-52-48(37)53-32-42)49(59)54-67(62,63)43-14-9-36(46(30-43)58(60)61)8-12-41(34-64-3)57-24-26-66(4,5)27-25-57/h6-7,9-11,13-15,17,19,28-30,32,41H,4,8,12,16,18,20-27,31,33-34H2,1-3,5H3,(H,52,53)(H,54,59)
• InChIKey: JUNSRZRUYGPMLN-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 163.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.57
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
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'}, {'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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 161196496) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=P1(C)CCN(C(CCc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])COC)CC1.

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

The InChIKey is JUNSRZRUYGPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61ClN7O7PS/c1-50(2)18-16-38(45(31-50)35-6-10-39(51)11-7-35)33-55-20-22-56(23-21-55)40-13-15-44(47(29-40)65-42-28-37-17-19-52-48(37)53-32-42)49(59)54-67(62,63)43-14-9-36(46(30-43)58(60)61)8-12-41(34-64-3)57-24-26-66(4,5)27-25-57/h6-7,9-11,13-15,17,19,28-30,32,41H,4,8,12,16,18,20-27,31,33-34H2,1-3,5H3,(H,52,53)(H,54,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-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-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 970.57 g/mol, XLogP of 9.16, 16 rotatable bonds, 2 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-[4-[4-methoxy-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)butyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 161196496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).