tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C59H63F3N8O7 — CID 159209004

About tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 159209004) has the molecular formula C59H63F3N8O7 and a molecular weight of 1053.20 g/mol. Its IUPAC name is tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• PubChem CID: 159209004
• Molecular Formula: C59H63F3N8O7
• Molecular Weight: 1053.20 g/mol
• Exact Mass: 1052.48
• IUPAC Name: tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc1NC2=O.O=C(/C=C/c1cnc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)C(=O)N2)N1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C31H36N4O4.C28H27F3N4O3/c1-30(2,3)39-29(38)35-17-13-31(14-18-35)20-25-19-22(21-32-27(25)33-28(31)37)9-10-26(36)34-15-11-24(12-16-34)23-7-5-4-6-8-23;29-28(30,31)26(38)35-14-10-27(11-15-35)17-22-16-19(18-32-24(22)33-25(27)37)6-7-23(36)34-12-8-21(9-13-34)20-4-2-1-3-5-20/h4-11,19,21H,12-18,20H2,1-3H3,(H,32,33,37);1-8,16,18H,9-15,17H2,(H,32,33,37)/b10-9+;7-6+
• InChIKey: KQGDGSBCBXWLTD-VGILEQFFSA-N
• XLogP: 9.00
• TPSA: 174.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.20
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The IUPAC name of tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 159209004) is tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

What is the SMILES notation for tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The canonical SMILES for tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc1NC2=O.O=C(/C=C/c1cnc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)C(=O)N2)N1CC=C(c2ccccc2)CC1.

What is the InChIKey of tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The InChIKey is KQGDGSBCBXWLTD-VGILEQFFSA-N. The full InChI is InChI=1S/C31H36N4O4.C28H27F3N4O3/c1-30(2,3)39-29(38)35-17-13-31(14-18-35)20-25-19-22(21-32-27(25)33-28(31)37)9-10-26(36)34-15-11-24(12-16-34)23-7-5-4-6-8-23;29-28(30,31)26(38)35-14-10-27(11-15-35)17-22-16-19(18-32-24(22)33-25(27)37)6-7-23(36)34-12-8-21(9-13-34)20-4-2-1-3-5-20/h4-11,19,21H,12-18,20H2,1-3H3,(H,32,33,37);1-8,16,18H,9-15,17H2,(H,32,33,37)/b10-9+;7-6+.

What are the key properties of tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 1053.20 g/mol, XLogP of 9.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 159209004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).