4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate

C99H114Cl2N16O18S3 — CID 167601252

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 167601252) has the molecular formula C99H114Cl2N16O18S3 and a molecular weight of 1983.20 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 167601252
• Molecular Formula: C99H114Cl2N16O18S3
• Molecular Weight: 1983.20 g/mol
• Exact Mass: 1980.70
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@H](CN4CCC(NS(C)(=O)=O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.COC(=O)NC1CCN(C[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/C50H57ClN8O9S.C49H57ClN8O9S2/c1-50(2)14-10-35(43(27-50)33-4-6-36(51)7-5-33)30-57-18-20-58(21-19-57)38-8-9-41(46(24-38)68-39-23-34-11-15-52-47(34)53-28-39)48(60)55-69(64,65)40-25-44(59(62)63)42-22-32(31-67-45(42)26-40)29-56-16-12-37(13-17-56)54-49(61)66-3;1-49(2)14-10-35(43(27-49)33-4-6-36(50)7-5-33)30-56-18-20-57(21-19-56)38-8-9-41(46(24-38)67-39-23-34-11-15-51-47(34)52-28-39)48(59)54-69(64,65)40-25-44(58(60)61)42-22-32(31-66-45(42)26-40)29-55-16-12-37(13-17-55)53-68(3,62)63/h4-9,11,15,23-26,28,32,37H,10,12-14,16-22,27,29-31H2,1-3H3,(H,52,53)(H,54,61)(H,55,60);4-9,11,15,23-26,28,32,37,53H,10,12-14,16-22,27,29-31H2,1-3H3,(H,51,52)(H,54,59)/t2*32-/m11/s1
• InChIKey: JTQAYMDHKGZZST-VTPBISSNSA-N
• XLogP: 15.58
• TPSA: 410.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.20
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate (CID 167601252) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@H](CN4CCC(NS(C)(=O)=O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.COC(=O)NC1CCN(C[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-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is JTQAYMDHKGZZST-VTPBISSNSA-N. The full InChI is InChI=1S/C50H57ClN8O9S.C49H57ClN8O9S2/c1-50(2)14-10-35(43(27-50)33-4-6-36(51)7-5-33)30-57-18-20-58(21-19-57)38-8-9-41(46(24-38)68-39-23-34-11-15-52-47(34)53-28-39)48(60)55-69(64,65)40-25-44(59(62)63)42-22-32(31-67-45(42)26-40)29-56-16-12-37(13-17-56)54-49(61)66-3;1-49(2)14-10-35(43(27-49)33-4-6-36(50)7-5-33)30-56-18-20-57(21-19-56)38-8-9-41(46(24-38)67-39-23-34-11-15-51-47(34)52-28-39)48(59)54-69(64,65)40-25-44(58(60)61)42-22-32(31-66-45(42)26-40)29-55-16-12-37(13-17-55)53-68(3,62)63/h4-9,11,15,23-26,28,32,37H,10,12-14,16-22,27,29-31H2,1-3H3,(H,52,53)(H,54,61)(H,55,60);4-9,11,15,23-26,28,32,37,53H,10,12-14,16-22,27,29-31H2,1-3H3,(H,51,52)(H,54,59)/t2*32-/m11/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 1983.20 g/mol, XLogP of 15.58, 27 rotatable bonds, 6 hydrogen bond donors, and 26 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-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl N-[1-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 167601252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).