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

C96H108Cl2N14O16S3 — CID 157413977

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 157413977) has the molecular formula C96H108Cl2N14O16S3 and a molecular weight of 1881.11 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 157413977
• Molecular Formula: C96H108Cl2N14O16S3
• Molecular Weight: 1881.11 g/mol
• Exact Mass: 1878.66
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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)C[C@@H](C4CCN(S(C)(=O)=O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.CN1CCC([C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1
• InChI: InChI=1S/C48H54ClN7O9S2.C48H54ClN7O7S/c1-48(2)14-10-34(42(27-48)32-4-6-36(49)7-5-32)29-53-18-20-54(21-19-53)37-8-9-40(45(24-37)65-38-22-33-11-15-50-46(33)51-28-38)47(57)52-67(62,63)39-25-43(56(58)59)41-23-35(30-64-44(41)26-39)31-12-16-55(17-13-31)66(3,60)61;1-48(2)14-10-34(42(27-48)32-4-6-36(49)7-5-32)29-54-18-20-55(21-19-54)37-8-9-40(45(24-37)63-38-22-33-11-15-50-46(33)51-28-38)47(57)52-64(60,61)39-25-43(56(58)59)41-23-35(30-62-44(41)26-39)31-12-16-53(3)17-13-31/h4-9,11,15,22,24-26,28,31,35H,10,12-14,16-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,57);4-9,11,15,22,24-26,28,31,35H,10,12-14,16-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,57)/t2*35-/m11/s1
• InChIKey: BOPSPBGCGUSEHF-FTPHSQSGSA-N
• XLogP: 16.76
• TPSA: 360.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.11
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 157413977) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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)C[C@@H](C4CCN(S(C)(=O)=O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.CN1CCC([C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BOPSPBGCGUSEHF-FTPHSQSGSA-N. The full InChI is InChI=1S/C48H54ClN7O9S2.C48H54ClN7O7S/c1-48(2)14-10-34(42(27-48)32-4-6-36(49)7-5-32)29-53-18-20-54(21-19-53)37-8-9-40(45(24-37)65-38-22-33-11-15-50-46(33)51-28-38)47(57)52-67(62,63)39-25-43(56(58)59)41-23-35(30-64-44(41)26-39)31-12-16-55(17-13-31)66(3,60)61;1-48(2)14-10-34(42(27-48)32-4-6-36(49)7-5-32)29-54-18-20-55(21-19-54)37-8-9-40(45(24-37)63-38-22-33-11-15-50-46(33)51-28-38)47(57)52-64(60,61)39-25-43(56(58)59)41-23-35(30-62-44(41)26-39)31-12-16-53(3)17-13-31/h4-9,11,15,22,24-26,28,31,35H,10,12-14,16-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,57);4-9,11,15,22,24-26,28,31,35H,10,12-14,16-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,57)/t2*35-/m11/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1881.11 g/mol, XLogP of 16.76, 23 rotatable bonds, 4 hydrogen bond donors, and 23 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-[[(3S)-3-(1-methylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-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-[[(3S)-3-(1-methylsulfonylpiperidin-4-yl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 157413977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).