2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H28N2O4 — CID 2855592

IUPAC2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-19(22(26)28-13-12-27-4)20(15-8-10-16(11-9-15)24(2)3)21-17(23-14)6-5-7-18(21)25/h8-11,20,23H,5-7,12-13H2,1-4H3
InChIKeyOKQAJGCEGJXFPL-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.91
Rot. Bonds6

About 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2855592) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2855592
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-19(22(26)28-13-12-27-4)20(15-8-10-16(11-9-15)24(2)3)21-17(23-14)6-5-7-18(21)25/h8-11,20,23H,5-7,12-13H2,1-4H3
InChIKeyOKQAJGCEGJXFPL-UHFFFAOYSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2855592) is 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is OKQAJGCEGJXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-19(22(26)28-13-12-27-4)20(15-8-10-16(11-9-15)24(2)3)21-17(23-14)6-5-7-18(21)25/h8-11,20,23H,5-7,12-13H2,1-4H3.
What are the key properties of 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2855592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).