[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane

C112H148Br2F12N18O13 — CID 159687388

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 159687388) has the molecular formula C112H148Br2F12N18O13 and a molecular weight of 2342.31 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane
• PubChem CID: 159687388
• Molecular Formula: C112H148Br2F12N18O13
• Molecular Weight: 2342.31 g/mol
• Exact Mass: 2338.96
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane
• SMILES: CC.CC.CC.CN1C2CCC1CC(N1CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC1)C2.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
• InChI: InChI=1S/C37H44F6N6O4.C35H44BrF3N6O4.C34H42BrF3N6O5.3C2H6/c1-46-23-6-7-24(46)20-25(19-23)47-12-14-48(15-13-47)33(51)30(18-22-16-27(36(38,39)40)32(44)28(17-22)37(41,42)43)53-34(52)49-10-8-35(9-11-49)21-31(50)45-29-5-3-2-4-26(29)35;1-42-11-4-12-43(18-17-42)24-7-13-44(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(40)27(36)20-23)49-33(48)45-15-9-34(10-16-45)22-30(46)41-28-6-3-2-5-25(28)34;1-41-11-4-12-42(18-17-41)23-7-13-43(14-8-23)30(45)28(21-22-19-25(34(36,37)38)29(39)26(35)20-22)48-32(47)44-15-9-33(10-16-44)24-5-2-3-6-27(24)40-31(46)49-33;3*1-2/h2-5,16-17,23-25,30H,6-15,18-21,44H2,1H3,(H,45,50);2-3,5-6,19-20,24,29H,4,7-18,21-22,40H2,1H3,(H,41,46);2-3,5-6,19-20,23,28H,4,7-18,21,39H2,1H3,(H,40,46);3*1-2H3/t23?,24?,25?,30-;29-;28-;;;/m111.../s1
• InChIKey: MVYWBGICANOLQA-WJQBMULHSA-N
• XLogP: 18.96
• TPSA: 343.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.31
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane (CID 159687388) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CC.CN1C2CCC1CC(N1CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC1)C2.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

The InChIKey is MVYWBGICANOLQA-WJQBMULHSA-N. The full InChI is InChI=1S/C37H44F6N6O4.C35H44BrF3N6O4.C34H42BrF3N6O5.3C2H6/c1-46-23-6-7-24(46)20-25(19-23)47-12-14-48(15-13-47)33(51)30(18-22-16-27(36(38,39)40)32(44)28(17-22)37(41,42)43)53-34(52)49-10-8-35(9-11-49)21-31(50)45-29-5-3-2-4-26(29)35;1-42-11-4-12-43(18-17-42)24-7-13-44(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(40)27(36)20-23)49-33(48)45-15-9-34(10-16-45)22-30(46)41-28-6-3-2-5-25(28)34;1-41-11-4-12-42(18-17-41)23-7-13-43(14-8-23)30(45)28(21-22-19-25(34(36,37)38)29(39)26(35)20-22)48-32(47)44-15-9-33(10-16-44)24-5-2-3-6-27(24)40-31(46)49-33;3*1-2/h2-5,16-17,23-25,30H,6-15,18-21,44H2,1H3,(H,45,50);2-3,5-6,19-20,24,29H,4,7-18,21-22,40H2,1H3,(H,41,46);2-3,5-6,19-20,23,28H,4,7-18,21,39H2,1H3,(H,40,46);3*1-2H3/t23?,24?,25?,30-;29-;28-;;;/m111.../s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 2342.31 g/mol, XLogP of 18.96, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 159687388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).