2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C21H26N2O4 — CID 3138773

IUPAC2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H26N2O4/c1-13(2)26-10-11-27-21(25)18-14(3)23-16-7-4-8-17(24)20(16)19(18)15-6-5-9-22-12-15/h5-6,9,12-13,19,23H,4,7-8,10-11H2,1-3H3
InChIKeyFWIFERBOORYZAE-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.02
Rot. Bonds6

About 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3138773) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3138773
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H26N2O4/c1-13(2)26-10-11-27-21(25)18-14(3)23-16-7-4-8-17(24)20(16)19(18)15-6-5-9-22-12-15/h5-6,9,12-13,19,23H,4,7-8,10-11H2,1-3H3
InChIKeyFWIFERBOORYZAE-UHFFFAOYSA-N
XLogP3.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3138773) is 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FWIFERBOORYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(2)26-10-11-27-21(25)18-14(3)23-16-7-4-8-17(24)20(16)19(18)15-6-5-9-22-12-15/h5-6,9,12-13,19,23H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3138773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).