tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate

C50H56ClN7O9S — CID 134318262

About tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate (PubChem CID 134318262) has the molecular formula C50H56ClN7O9S and a molecular weight of 966.56 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate
• PubChem CID: 134318262
• Molecular Formula: C50H56ClN7O9S
• Molecular Weight: 966.56 g/mol
• Exact Mass: 965.35
• IUPAC Name: tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate
• SMILES: CC1(C)CCC(CN2CC=C(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)OC(C)(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H56ClN7O9S/c1-49(2,3)67-48(60)57-22-23-65-39(31-57)29-53-43-13-11-40(26-44(43)58(61)62)68(63,64)55-47(59)41-12-8-34(25-45(41)66-38-24-35-15-19-52-46(35)54-28-38)32-16-20-56(21-17-32)30-36-14-18-50(4,5)27-42(36)33-6-9-37(51)10-7-33/h6-13,15-16,19,24-26,28,39,53H,14,17-18,20-23,27,29-31H2,1-5H3,(H,52,54)(H,55,59)
• InChIKey: TUUPNOGZNQSDBC-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 198.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.56
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate (CID 134318262) is tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate is CC1(C)CCC(CN2CC=C(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)OC(C)(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate?

The InChIKey is TUUPNOGZNQSDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN7O9S/c1-49(2,3)67-48(60)57-22-23-65-39(31-57)29-53-43-13-11-40(26-44(43)58(61)62)68(63,64)55-47(59)41-12-8-34(25-45(41)66-38-24-35-15-19-52-46(35)54-28-38)32-16-20-56(21-17-32)30-36-14-18-50(4,5)27-42(36)33-6-9-37(51)10-7-33/h6-13,15-16,19,24-26,28,39,53H,14,17-18,20-23,27,29-31H2,1-5H3,(H,52,54)(H,55,59).

What are the key properties of tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate has a molecular weight of 966.56 g/mol, XLogP of 9.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 134318262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).