benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid

C23H22F3N3O5 — CID 161478123

IUPACbenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-15-19(25)23-18-17(8-5-11-22-18)21(15)9-12-24(13-10-21)20(26)27-14-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25);(H,6,7)
InChIKeyWDZICKZTOGILIU-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.10
Rot. Bonds2

About benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid

benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161478123) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161478123
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Namebenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-15-19(25)23-18-17(8-5-11-22-18)21(15)9-12-24(13-10-21)20(26)27-14-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25);(H,6,7)
InChIKeyWDZICKZTOGILIU-UHFFFAOYSA-N
XLogP4.10
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71450342
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71453979
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554645
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 146028959
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(6-acetamido-3-pyridinyl)benzoate
CID 166628947
(4-Tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733931
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 9809476
4-[5-Methyl-2-oxo-4-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 9961095
4-[(3-Trifluoromethyl-pyridin-2-ylamino)-methyl]-piperidine-1-carboxylic acid benzyl ester
CID 10111162

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid (CID 161478123) is benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid is CC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WDZICKZTOGILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C2HF3O2/c1-15-19(25)23-18-17(8-5-11-22-18)21(15)9-12-24(13-10-21)20(26)27-14-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25);(H,6,7).
What are the key properties of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161478123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).