2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate

C20H27NO4 — CID 3243358

IUPAC2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C
InChIInChI=1S/C20H27NO4/c1-5-10-24-17-9-7-6-8-15(17)16-11-18(22)21-14(4)19(16)20(23)25-12-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,22)
InChIKeyRVGAXLZZGBFUKT-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.55
Rot. Bonds7

About 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate

2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 3243358) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID3243358
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C
InChIInChI=1S/C20H27NO4/c1-5-10-24-17-9-7-6-8-15(17)16-11-18(22)21-14(4)19(16)20(23)25-12-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,22)
InChIKeyRVGAXLZZGBFUKT-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate (CID 3243358) is 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate is CCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is RVGAXLZZGBFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-10-24-17-9-7-6-8-15(17)16-11-18(22)21-14(4)19(16)20(23)25-12-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,22).
What are the key properties of 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 3243358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).