[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C136H173Cl4F6N23O19 — CID 159504447

About [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 159504447) has the molecular formula C136H173Cl4F6N23O19 and a molecular weight of 2689.82 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 159504447
• Molecular Formula: C136H173Cl4F6N23O19
• Molecular Weight: 2689.82 g/mol
• Exact Mass: 2686.19
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F.Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C34H42ClF3N6O5.C34H41ClF3N5O6.2C34H45ClN6O4/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(45)43-17-15-42(16-18-43)23-7-11-41(2)12-8-23)48-32(47)44-13-9-33(10-14-44)24-5-3-4-6-27(24)40-31(46)49-33;1-40-11-4-12-41(18-17-40)23-7-13-42(14-8-23)30(45)28(21-22-19-25(34(36,37)38)29(44)26(35)20-22)48-32(47)43-15-9-33(10-16-43)24-5-2-3-6-27(24)39-31(46)49-33;1-23-19-24(20-27(35)31(23)36)21-29(32(43)40-17-15-39(16-18-40)25-7-11-38(2)12-8-25)45-33(44)41-13-9-34(10-14-41)22-30(42)37-28-6-4-3-5-26(28)34;1-2-24-19-23(20-27(35)31(24)36)21-29(32(43)40-13-7-25(8-14-40)39-17-11-37-12-18-39)45-33(44)41-15-9-34(10-16-41)22-30(42)38-28-6-4-3-5-26(28)34/h3-6,19-20,23,28,39H,7-18,21H2,1-2H3,(H,40,46);2-3,5-6,19-20,23,28,44H,4,7-18,21H2,1H3,(H,39,46);3-6,19-20,25,29H,7-18,21-22,36H2,1-2H3,(H,37,42);3-6,19-20,25,29,37H,2,7-18,21-22,36H2,1H3,(H,38,42)/t2*28-;2*29-/m1111/s1
• InChIKey: LZUNGADHNZDWJZ-WJWUDENUSA-N
• XLogP: 18.23
• TPSA: 453.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.82
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

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-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 159504447) is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N.CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F.Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is LZUNGADHNZDWJZ-WJWUDENUSA-N. The full InChI is InChI=1S/C34H42ClF3N6O5.C34H41ClF3N5O6.2C34H45ClN6O4/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(45)43-17-15-42(16-18-43)23-7-11-41(2)12-8-23)48-32(47)44-13-9-33(10-14-44)24-5-3-4-6-27(24)40-31(46)49-33;1-40-11-4-12-41(18-17-40)23-7-13-42(14-8-23)30(45)28(21-22-19-25(34(36,37)38)29(44)26(35)20-22)48-32(47)43-15-9-33(10-16-43)24-5-2-3-6-27(24)39-31(46)49-33;1-23-19-24(20-27(35)31(23)36)21-29(32(43)40-17-15-39(16-18-40)25-7-11-38(2)12-8-25)45-33(44)41-13-9-34(10-14-41)22-30(42)37-28-6-4-3-5-26(28)34;1-2-24-19-23(20-27(35)31(24)36)21-29(32(43)40-13-7-25(8-14-40)39-17-11-37-12-18-39)45-33(44)41-15-9-34(10-16-41)22-30(42)38-28-6-4-3-5-26(28)34/h3-6,19-20,23,28,39H,7-18,21H2,1-2H3,(H,40,46);2-3,5-6,19-20,23,28,44H,4,7-18,21H2,1H3,(H,39,46);3-6,19-20,25,29H,7-18,21-22,36H2,1-2H3,(H,37,42);3-6,19-20,25,29,37H,2,7-18,21-22,36H2,1H3,(H,38,42)/t2*28-;2*29-/m1111/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 2689.82 g/mol, XLogP of 18.23, 22 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 159504447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).