6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C26H25F3N4O3 — CID 123210474

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESO=C(C=Cc1cnc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)C(=O)N2)N1CCc2ccccc2C1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)24(36)32-11-8-25(9-12-32)14-20-13-17(15-30-22(20)31-23(25)35)5-6-21(34)33-10-7-18-3-1-2-4-19(18)16-33/h1-6,13,15H,7-12,14,16H2,(H,30,31,35)
InChIKeyYKXLFEWADXOQSM-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.35
Rot. Bonds2

About 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 123210474) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
PubChem CID123210474
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESO=C(C=Cc1cnc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)C(=O)N2)N1CCc2ccccc2C1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)24(36)32-11-8-25(9-12-32)14-20-13-17(15-30-22(20)31-23(25)35)5-6-21(34)33-10-7-18-3-1-2-4-19(18)16-33/h1-6,13,15H,7-12,14,16H2,(H,30,31,35)
InChIKeyYKXLFEWADXOQSM-UHFFFAOYSA-N
XLogP3.35
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one with MolForge

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Related Compounds

5H-Benzo(c)(1,8)naphthyridin-6-one
CID 12342815
9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129012341
2-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
CID 44582113
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
CID 11526993
(1-(4-aminopyridin-2-yl)-4-phenylpiperidin-4-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 44573251
6-[(E)-3-oxo-3-(3-phenylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118710288
2-[3-(4-Pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 44582461
1-Methyl-3-benzyl-6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 44370820
6-[(1E)-3-Oxo-3-(4-propylpiperidin-1-yl)prop-1-en-1-yl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one
CID 52950440
6-[5-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305420
6-{5-[2-(4,4-Difluoro-piperidin-1-yl)-2-oxo-ethyl]-pyridin-3-yl}-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide
CID 86305424
6-(5-carbamoyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305805

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 123210474) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-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 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is O=C(C=Cc1cnc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)C(=O)N2)N1CCc2ccccc2C1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The InChIKey is YKXLFEWADXOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)24(36)32-11-8-25(9-12-32)14-20-13-17(15-30-22(20)31-23(25)35)5-6-21(34)33-10-7-18-3-1-2-4-19(18)16-33/h1-6,13,15H,7-12,14,16H2,(H,30,31,35).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 498.51 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 123210474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).