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

C46H50ClN7O9S — CID 146472569

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472569) has the molecular formula C46H50ClN7O9S and a molecular weight of 912.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472569
• Molecular Formula: C46H50ClN7O9S
• Molecular Weight: 912.47 g/mol
• Exact Mass: 911.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)O[C@H](CN4CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H50ClN7O9S/c1-46(2)11-9-32(39(25-46)30-3-5-33(47)6-4-30)27-51-13-15-53(16-14-51)34-7-8-38(41(22-34)62-35-21-31-10-12-48-44(31)49-26-35)45(55)50-64(58,59)37-23-40(54(56)57)43-42(24-37)61-29-36(63-43)28-52-17-19-60-20-18-52/h3-8,10,12,21-24,26,36H,9,11,13-20,25,27-29H2,1-2H3,(H,48,49)(H,50,55)/t36-/m1/s1
• InChIKey: ZDCCVHAPNPSCAO-PSXMRANNSA-N
• XLogP: 7.29
• TPSA: 181.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.47
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472569) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)O[C@H](CN4CCOCC4)CO5)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-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ZDCCVHAPNPSCAO-PSXMRANNSA-N. The full InChI is InChI=1S/C46H50ClN7O9S/c1-46(2)11-9-32(39(25-46)30-3-5-33(47)6-4-30)27-51-13-15-53(16-14-51)34-7-8-38(41(22-34)62-35-21-31-10-12-48-44(31)49-26-35)45(55)50-64(58,59)37-23-40(54(56)57)43-42(24-37)61-29-36(63-43)28-52-17-19-60-20-18-52/h3-8,10,12,21-24,26,36H,9,11,13-20,25,27-29H2,1-2H3,(H,48,49)(H,50,55)/t36-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 912.47 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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)-3-(morpholin-4-ylmethyl)-5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146472569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).