[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate

C26H28N2O3 — CID 7866923

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H28N2O3/c1-17-10-9-11-18(2)28(17)25(29)19(3)31-26(30)22-16-24(20-12-5-4-6-13-20)27-23-15-8-7-14-21(22)23/h4-8,12-19H,9-11H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyUDVYGTNWDAJDHG-GBESFXJTSA-N
MW416.52 g/mol
LogP5.24
Rot. Bonds4

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate (PubChem CID 7866923) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
PubChem CID7866923
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H28N2O3/c1-17-10-9-11-18(2)28(17)25(29)19(3)31-26(30)22-16-24(20-12-5-4-6-13-20)27-23-15-8-7-14-21(22)23/h4-8,12-19H,9-11H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyUDVYGTNWDAJDHG-GBESFXJTSA-N
XLogP5.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate with MolForge

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Related Compounds

(2,6-dimethylpiperidin-1-yl)-(2-phenylquinolin-4-yl)methanone
CID 4224556
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866894
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 30340313
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339243
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 55314439
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-cyclopropylquinoline-4-carboxylate
CID 8944516
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7649546
[(1R)-1-cyanoethyl] 2-phenylquinoline-4-carboxylate
CID 7782208
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395388

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate (CID 7866923) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate is C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The InChIKey is UDVYGTNWDAJDHG-GBESFXJTSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17-10-9-11-18(2)28(17)25(29)19(3)31-26(30)22-16-24(20-12-5-4-6-13-20)27-23-15-8-7-14-21(22)23/h4-8,12-19H,9-11H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7866923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).