2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C21H26N2O4 — CID 646180

IUPAC2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIInChI=1S/C21H26N2O4/c1-13-17(20(25)27-9-8-26-4)18(14-6-5-7-22-12-14)19-15(23-13)10-21(2,3)11-16(19)24/h5-7,12,18,23H,8-11H2,1-4H3
InChIKeyUTNCWPZYKRNCTH-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.88
Rot. Bonds5

About 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 646180) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID646180
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIInChI=1S/C21H26N2O4/c1-13-17(20(25)27-9-8-26-4)18(14-6-5-7-22-12-14)19-15(23-13)10-21(2,3)11-16(19)24/h5-7,12,18,23H,8-11H2,1-4H3
InChIKeyUTNCWPZYKRNCTH-UHFFFAOYSA-N
XLogP2.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.88
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 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 646180) is 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1.
What is the InChIKey of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UTNCWPZYKRNCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-17(20(25)27-9-8-26-4)18(14-6-5-7-22-12-14)19-15(23-13)10-21(2,3)11-16(19)24/h5-7,12,18,23H,8-11H2,1-4H3.
What are the key properties of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 646180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).