tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C21H27N5O3 — CID 175545907

IUPACtert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C21H27N5O3/c1-13-12-26(20(28)29-21(3,4)5)14(2)11-25(13)17-9-18(27)24(6)16-8-7-15(10-22)23-19(16)17/h7-9,13-14H,11-12H2,1-6H3/t13?,14-/m0/s1
InChIKeyAQPSRJCLHXYAPC-KZUDCZAMSA-N
MW397.48 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175545907) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175545907
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C21H27N5O3/c1-13-12-26(20(28)29-21(3,4)5)14(2)11-25(13)17-9-18(27)24(6)16-8-7-15(10-22)23-19(16)17/h7-9,13-14H,11-12H2,1-6H3/t13?,14-/m0/s1
InChIKeyAQPSRJCLHXYAPC-KZUDCZAMSA-N
XLogP2.64
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate
CID 165147305
tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170044355
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031
8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466242
8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466461
8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 175933191
8-[(2S,5R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466073
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466702
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079814
methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(5-fluoro-2-pyridinyl)acetate
CID 156538411
8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 175545907) is tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is AQPSRJCLHXYAPC-KZUDCZAMSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-12-26(20(28)29-21(3,4)5)14(2)11-25(13)17-9-18(27)24(6)16-8-7-15(10-22)23-19(16)17/h7-9,13-14H,11-12H2,1-6H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175545907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).