[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C136H163BrCl2F9N21O17 — CID 159260480

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 159260480) has the molecular formula C136H163BrCl2F9N21O17 and a molecular weight of 2685.72 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 159260480
• Molecular Formula: C136H163BrCl2F9N21O17
• Molecular Weight: 2685.72 g/mol
• Exact Mass: 2682.10
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• SMILES: CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc(Cl)c1N.Nc1c(Br)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/2C35H46ClN5O4.C33H39BrF3N5O4.C33H32F6N6O5/c1-2-25-20-24(21-28(36)32(25)37)22-30(33(43)40-16-10-26(11-17-40)39-14-6-3-7-15-39)45-34(44)41-18-12-35(13-19-41)23-31(42)38-29-9-5-4-8-27(29)35;1-2-24-19-23(20-28(36)32(24)37)21-30(33(43)40-15-9-26(10-16-40)25-7-13-38-14-8-25)45-34(44)41-17-11-35(12-18-41)22-31(42)39-29-6-4-3-5-27(29)35;34-25-18-21(17-24(29(25)38)33(35,36)37)19-27(30(44)41-13-7-22(8-14-41)40-11-3-4-12-40)46-31(45)42-15-9-32(10-16-42)20-28(43)39-26-6-2-1-5-23(26)32;34-32(35,36)23-17-20(18-24(27(23)40)33(37,38)39)19-26(28(46)44-15-13-43(14-16-44)21-5-9-41-10-6-21)49-30(48)45-11-7-31(8-12-45)22-3-1-2-4-25(22)42-29(47)50-31/h4-5,8-9,20-21,26,30H,2-3,6-7,10-19,22-23,37H2,1H3,(H,38,42);3-6,19-20,25-26,30,38H,2,7-18,21-22,37H2,1H3,(H,39,42);1-2,5-6,17-18,22,27H,3-4,7-16,19-20,38H2,(H,39,43);1-6,9-10,17-18,26H,7-8,11-16,19,40H2,(H,42,47)/t2*30-;27-;26-/m1111/s1
• InChIKey: KWLDFBQLNDVKIH-VWVHBRTKSA-N
• XLogP: 21.74
• TPSA: 463.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2685.72
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 159260480) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCNCC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc(Cl)c1N.Nc1c(Br)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCC3)CC2)cc1C(F)(F)F.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The InChIKey is KWLDFBQLNDVKIH-VWVHBRTKSA-N. The full InChI is InChI=1S/2C35H46ClN5O4.C33H39BrF3N5O4.C33H32F6N6O5/c1-2-25-20-24(21-28(36)32(25)37)22-30(33(43)40-16-10-26(11-17-40)39-14-6-3-7-15-39)45-34(44)41-18-12-35(13-19-41)23-31(42)38-29-9-5-4-8-27(29)35;1-2-24-19-23(20-28(36)32(24)37)21-30(33(43)40-15-9-26(10-16-40)25-7-13-38-14-8-25)45-34(44)41-17-11-35(12-18-41)22-31(42)39-29-6-4-3-5-27(29)35;34-25-18-21(17-24(29(25)38)33(35,36)37)19-27(30(44)41-13-7-22(8-14-41)40-11-3-4-12-40)46-31(45)42-15-9-32(10-16-42)20-28(43)39-26-6-2-1-5-23(26)32;34-32(35,36)23-17-20(18-24(27(23)40)33(37,38)39)19-26(28(46)44-15-13-43(14-16-44)21-5-9-41-10-6-21)49-30(48)45-11-7-31(8-12-45)22-3-1-2-4-25(22)42-29(47)50-31/h4-5,8-9,20-21,26,30H,2-3,6-7,10-19,22-23,37H2,1H3,(H,38,42);3-6,19-20,25-26,30,38H,2,7-18,21-22,37H2,1H3,(H,39,42);1-2,5-6,17-18,22,27H,3-4,7-16,19-20,38H2,(H,39,43);1-6,9-10,17-18,26H,7-8,11-16,19,40H2,(H,42,47)/t2*30-;27-;26-/m1111/s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 2685.72 g/mol, XLogP of 21.74, 22 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 159260480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).