[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane

C106H133Cl3F9N21O12 — CID 161392518

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 161392518) has the molecular formula C106H133Cl3F9N21O12 and a molecular weight of 2170.71 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane
• PubChem CID: 161392518
• Molecular Formula: C106H133Cl3F9N21O12
• Molecular Weight: 2170.71 g/mol
• Exact Mass: 2167.94
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane
• SMILES: CC.CC.CC.CN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)CC1.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc1C(F)(F)F.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/2C34H41ClF3N7O4.C32H33ClF3N7O4.3C2H6/c1-42-18-23-17-22(42)19-45(23)21-6-10-43(11-7-21)30(46)28(16-20-14-25(34(36,37)38)29(39)26(35)15-20)49-32(48)44-12-8-33(9-13-44)24-4-2-3-5-27(24)40-31(47)41-33;35-25-18-21(17-24(29(25)39)34(36,37)38)19-28(30(46)44-15-13-43(14-16-44)27-20-42-9-5-22(27)6-10-42)49-32(48)45-11-7-33(8-12-45)23-3-1-2-4-26(23)40-31(47)41-33;33-24-18-20(17-23(27(24)37)32(34,35)36)19-26(28(44)42-15-13-41(14-16-42)21-5-9-38-10-6-21)47-30(46)43-11-7-31(8-12-43)22-3-1-2-4-25(22)39-29(45)40-31;3*1-2/h2-5,14-15,21-23,28H,6-13,16-19,39H2,1H3,(H2,40,41,47);1-4,17-18,22,27-28H,5-16,19-20,39H2,(H2,40,41,47);1-6,9-10,17-18,26H,7-8,11-16,19,37H2,(H2,39,40,45);3*1-2H3/t22?,23?,28-;27?,28-;26-;;;/m111.../s1
• InChIKey: VTECHSGVZFXDJK-LKHUADLCSA-N
• XLogP: 16.79
• TPSA: 380.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.71
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane (CID 161392518) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CC.CN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)CC1.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc1C(F)(F)F.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane?

The InChIKey is VTECHSGVZFXDJK-LKHUADLCSA-N. The full InChI is InChI=1S/2C34H41ClF3N7O4.C32H33ClF3N7O4.3C2H6/c1-42-18-23-17-22(42)19-45(23)21-6-10-43(11-7-21)30(46)28(16-20-14-25(34(36,37)38)29(39)26(35)15-20)49-32(48)44-12-8-33(9-13-44)24-4-2-3-5-27(24)40-31(47)41-33;35-25-18-21(17-24(29(25)39)34(36,37)38)19-28(30(46)44-15-13-43(14-16-44)27-20-42-9-5-22(27)6-10-42)49-32(48)45-11-7-33(8-12-45)23-3-1-2-4-26(23)40-31(47)41-33;33-24-18-20(17-23(27(24)37)32(34,35)36)19-26(28(44)42-15-13-41(14-16-42)21-5-9-38-10-6-21)47-30(46)43-11-7-31(8-12-43)22-3-1-2-4-25(22)39-29(45)40-31;3*1-2/h2-5,14-15,21-23,28H,6-13,16-19,39H2,1H3,(H2,40,41,47);1-4,17-18,22,27-28H,5-16,19-20,39H2,(H2,40,41,47);1-6,9-10,17-18,26H,7-8,11-16,19,37H2,(H2,39,40,45);3*1-2H3/t22?,23?,28-;27?,28-;26-;;;/m111.../s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 2170.71 g/mol, XLogP of 16.79, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 161392518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).