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

C46H51ClN8O7S — CID 174238756

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 174238756) has the molecular formula C46H51ClN8O7S and a molecular weight of 895.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 174238756
• Molecular Formula: C46H51ClN8O7S
• Molecular Weight: 895.48 g/mol
• Exact Mass: 894.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-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)NC(C4CCNCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51ClN8O7S/c1-46(2)13-9-32(38(25-46)29-3-5-33(47)6-4-29)27-53-17-19-54(20-18-53)34-7-8-37(41(22-34)62-35-21-31-12-16-49-44(31)50-26-35)45(56)52-63(59,60)36-23-40(55(57)58)43-42(24-36)61-28-39(51-43)30-10-14-48-15-11-30/h3-8,12,16,21-24,26,30,39,48,51H,9-11,13-15,17-20,25,27-28H2,1-2H3,(H,49,50)(H,52,56)
• InChIKey: FTPGBTCUKIKBIJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 184.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.48
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 174238756) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-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)NC(C4CCNCC4)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-[(5-nitro-3-piperidin-4-yl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FTPGBTCUKIKBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN8O7S/c1-46(2)13-9-32(38(25-46)29-3-5-33(47)6-4-29)27-53-17-19-54(20-18-53)34-7-8-37(41(22-34)62-35-21-31-12-16-49-44(31)50-26-35)45(56)52-63(59,60)36-23-40(55(57)58)43-42(24-36)61-28-39(51-43)30-10-14-48-15-11-30/h3-8,12,16,21-24,26,30,39,48,51H,9-11,13-15,17-20,25,27-28H2,1-2H3,(H,49,50)(H,52,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[(5-nitro-3-piperidin-4-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-[(5-nitro-3-piperidin-4-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 895.48 g/mol, XLogP of 7.99, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(5-nitro-3-piperidin-4-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 174238756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).