ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C16H20N2O4 — CID 90933478

IUPACethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@H](C#N)C[C@@H]1C
InChIInChI=1S/C16H20N2O4/c1-5-22-16(19)18-10(2)6-11(9-17)12-7-14(20-3)15(21-4)8-13(12)18/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyZMGXYCKWCDVEGY-QWRGUYRKSA-N
MW304.35 g/mol
LogP3.07
Rot. Bonds3

About ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90933478) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID90933478
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@H](C#N)C[C@@H]1C
InChIInChI=1S/C16H20N2O4/c1-5-22-16(19)18-10(2)6-11(9-17)12-7-14(20-3)15(21-4)8-13(12)18/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyZMGXYCKWCDVEGY-QWRGUYRKSA-N
XLogP3.07
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90933478) is ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2[C@H](C#N)C[C@@H]1C.
What is the InChIKey of ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ZMGXYCKWCDVEGY-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-22-16(19)18-10(2)6-11(9-17)12-7-14(20-3)15(21-4)8-13(12)18/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90933478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).