[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H21N3O4 — CID 30472364

IUPAC[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)c2c(C)noc2n1
InChIInChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)21(26)27-14(3)20(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,11,14H,6,8,10H2,1-3H3/t14-/m0/s1
InChIKeyILKCXTZXBFJSIX-AWEZNQCLSA-N
MW379.42 g/mol
LogP3.36
Rot. Bonds3

About [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30472364) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID30472364
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)c2c(C)noc2n1
InChIInChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)21(26)27-14(3)20(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,11,14H,6,8,10H2,1-3H3/t14-/m0/s1
InChIKeyILKCXTZXBFJSIX-AWEZNQCLSA-N
XLogP3.36
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6915560
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29247291
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549867
3,4-dihydro-2H-quinolin-1-yl-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30135841
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18158149
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485239
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 42414409
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2661581
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519413

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 30472364) is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)c2c(C)noc2n1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is ILKCXTZXBFJSIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)21(26)27-14(3)20(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,11,14H,6,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30472364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).