[(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 piperidine-1-carboxylate

C49H54ClN7O9S — CID 161014040

About [(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 piperidine-1-carboxylate

[(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 piperidine-1-carboxylate (PubChem CID 161014040) has the molecular formula C49H54ClN7O9S and a molecular weight of 952.53 g/mol. Its IUPAC name is [(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 piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(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 piperidine-1-carboxylate
• PubChem CID: 161014040
• Molecular Formula: C49H54ClN7O9S
• Molecular Weight: 952.53 g/mol
• Exact Mass: 951.34
• IUPAC Name: [(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 piperidine-1-carboxylate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@@H](COC(=O)N4CCCCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H54ClN7O9S/c1-49(2)14-12-35(42(27-49)33-6-8-36(50)9-7-33)29-54-18-20-55(21-19-54)37-10-11-40(45(24-37)66-38-23-34-13-15-51-46(34)52-28-38)47(58)53-67(62,63)39-25-43(57(60)61)41-22-32(30-64-44(41)26-39)31-65-48(59)56-16-4-3-5-17-56/h6-11,13,15,23-26,28,32H,3-5,12,14,16-22,27,29-31H2,1-2H3,(H,51,52)(H,53,58)/t32-/m1/s1
• InChIKey: FSAMXXIEEXMAHL-JGCGQSQUSA-N
• XLogP: 8.99
• TPSA: 189.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.53
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
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 [(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 piperidine-1-carboxylate?

The IUPAC name of [(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 piperidine-1-carboxylate (CID 161014040) is [(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 piperidine-1-carboxylate.

What is the SMILES notation for [(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 piperidine-1-carboxylate?

The canonical SMILES for [(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 piperidine-1-carboxylate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@@H](COC(=O)N4CCCCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of [(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 piperidine-1-carboxylate?

The InChIKey is FSAMXXIEEXMAHL-JGCGQSQUSA-N. The full InChI is InChI=1S/C49H54ClN7O9S/c1-49(2)14-12-35(42(27-49)33-6-8-36(50)9-7-33)29-54-18-20-55(21-19-54)37-10-11-40(45(24-37)66-38-23-34-13-15-51-46(34)52-28-38)47(58)53-67(62,63)39-25-43(57(60)61)41-22-32(30-64-44(41)26-39)31-65-48(59)56-16-4-3-5-17-56/h6-11,13,15,23-26,28,32H,3-5,12,14,16-22,27,29-31H2,1-2H3,(H,51,52)(H,53,58)/t32-/m1/s1.

What are the key properties of [(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 piperidine-1-carboxylate?

[(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 piperidine-1-carboxylate has a molecular weight of 952.53 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 piperidine-1-carboxylate is sourced from PubChem (CID 161014040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).