4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C66H69ClN10O11S — CID 156701636

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 156701636) has the molecular formula C66H69ClN10O11S and a molecular weight of 1245.86 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 156701636
• Molecular Formula: C66H69ClN10O11S
• Molecular Weight: 1245.86 g/mol
• Exact Mass: 1244.46
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(C(=O)CCCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C66H69ClN10O11S/c1-66(2)27-23-46(53(38-66)43-13-15-47(67)16-14-43)41-73-31-33-74(34-32-73)48-17-19-51(57(36-48)88-49-35-45-24-28-68-61(45)70-40-49)62(80)72-89(86,87)50-18-20-54(56(37-50)77(84)85)69-39-42-25-29-75(30-26-42)59(79)12-7-5-3-4-6-9-44-10-8-11-52-60(44)65(83)76(64(52)82)55-21-22-58(78)71-63(55)81/h8,10-11,13-20,24,28,35-37,40,42,55,69H,3-5,7,12,21-23,25-27,29-34,38-39,41H2,1-2H3,(H,68,70)(H,72,80)(H,71,78,81)
• InChIKey: LDWJMZAAKSTNBI-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 266.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.86
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_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-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 156701636) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(C(=O)CCCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LDWJMZAAKSTNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69ClN10O11S/c1-66(2)27-23-46(53(38-66)43-13-15-47(67)16-14-43)41-73-31-33-74(34-32-73)48-17-19-51(57(36-48)88-49-35-45-24-28-68-61(45)70-40-49)62(80)72-89(86,87)50-18-20-54(56(37-50)77(84)85)69-39-42-25-29-75(30-26-42)59(79)12-7-5-3-4-6-9-44-10-8-11-52-60(44)65(83)76(64(52)82)55-21-22-58(78)71-63(55)81/h8,10-11,13-20,24,28,35-37,40,42,55,69H,3-5,7,12,21-23,25-27,29-34,38-39,41H2,1-2H3,(H,68,70)(H,72,80)(H,71,78,81).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1245.86 g/mol, XLogP of 9.88, 19 rotatable bonds, 4 hydrogen bond donors, and 15 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-[[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oct-7-ynoyl]piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 156701636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).