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

C21H21N3O3 — CID 67440213

IUPACbenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate
SMILESCC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H21N3O3/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/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25)
InChIKeyBRBJNPXOTJKNDG-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.46
Rot. Bonds2

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

benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate (PubChem CID 67440213) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate
PubChem CID67440213
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namebenzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate
SMILESCC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H21N3O3/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/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25)
InChIKeyBRBJNPXOTJKNDG-UHFFFAOYSA-N
XLogP3.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate (CID 67440213) is benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate.
What is the SMILES notation for benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate?
The canonical SMILES for benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate is CC1C(=O)Nc2ncccc2C12C=CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate?
The InChIKey is BRBJNPXOTJKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/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/h2-9,11-12,15H,10,13-14H2,1H3,(H,22,23,25).
What are the key properties of benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate?
benzyl 3-methyl-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-2,3-dihydropyridine]-1'-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 67440213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).