[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C41H54ClF3N7O6+ — CID 147864059

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 147864059) has the molecular formula C41H54ClF3N7O6+ and a molecular weight of 833.37 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 147864059
• Molecular Formula: C41H54ClF3N7O6+
• Molecular Weight: 833.37 g/mol
• Exact Mass: 832.38
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CN1C2CCC1CC([N+]1(C)CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC1)C2
• InChI: InChI=1S/C41H53ClF3N7O6/c1-3-57-36(53)25-51-29-8-9-30(51)24-31(23-29)52(2)18-16-48(17-19-52)38(54)35(22-26-20-32(41(43,44)45)37(46)33(42)21-26)58-40(56)49-13-11-28(12-14-49)50-15-10-27-6-4-5-7-34(27)47-39(50)55/h4-7,20-21,28-31,35H,3,8-19,22-25,46H2,1-2H3/p+1/t29?,30?,31?,35-/m1/s1
• InChIKey: OAXKQKDOJIKFKK-WPBZYOOBSA-O
• XLogP: 5.39
• TPSA: 137.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.37
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 147864059) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CN1C2CCC1CC([N+]1(C)CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC1)C2.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is OAXKQKDOJIKFKK-WPBZYOOBSA-O. The full InChI is InChI=1S/C41H53ClF3N7O6/c1-3-57-36(53)25-51-29-8-9-30(51)24-31(23-29)52(2)18-16-48(17-19-52)38(54)35(22-26-20-32(41(43,44)45)37(46)33(42)21-26)58-40(56)49-13-11-28(12-14-49)50-15-10-27-6-4-5-7-34(27)47-39(50)55/h4-7,20-21,28-31,35H,3,8-19,22-25,46H2,1-2H3/p+1/t29?,30?,31?,35-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 833.37 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[8-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-methylpiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 147864059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).