5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C21H27NO5 — CID 54463744

IUPAC5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCO)C(c2ccc(C)cc2)C1C(=O)OC(C)C
InChIInChI=1S/C21H27NO5/c1-12(2)27-21(25)18-15(5)22-14(4)17(20(24)26-11-10-23)19(18)16-8-6-13(3)7-9-16/h6-9,12,18-19,23H,10-11H2,1-5H3
InChIKeyXDKKXCPJQMUKHW-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.93
Rot. Bonds6

About 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54463744) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54463744
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCO)C(c2ccc(C)cc2)C1C(=O)OC(C)C
InChIInChI=1S/C21H27NO5/c1-12(2)27-21(25)18-15(5)22-14(4)17(20(24)26-11-10-23)19(18)16-8-6-13(3)7-9-16/h6-9,12,18-19,23H,10-11H2,1-5H3
InChIKeyXDKKXCPJQMUKHW-UHFFFAOYSA-N
XLogP2.93
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079835
3-O-methyl 5-O-propan-2-yl (4R)-2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7809389
bis(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57306082
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54437268
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54463744) is 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCO)C(c2ccc(C)cc2)C1C(=O)OC(C)C.
What is the InChIKey of 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XDKKXCPJQMUKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12(2)27-21(25)18-15(5)22-14(4)17(20(24)26-11-10-23)19(18)16-8-6-13(3)7-9-16/h6-9,12,18-19,23H,10-11H2,1-5H3.
What are the key properties of 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54463744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).