3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate

C18H22N2O4 — CID 54424263

IUPAC3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccncc1
InChIInChI=1S/C18H22N2O4/c1-5-10-24-18(22)15-12(3)20-11(2)14(17(21)23-4)16(15)13-6-8-19-9-7-13/h6-9,14,16H,5,10H2,1-4H3
InChIKeyWCYMUOZJVGPOID-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.66
Rot. Bonds5

About 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54424263) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54424263
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccncc1
InChIInChI=1S/C18H22N2O4/c1-5-10-24-18(22)15-12(3)20-11(2)14(17(21)23-4)16(15)13-6-8-19-9-7-13/h6-9,14,16H,5,10H2,1-4H3
InChIKeyWCYMUOZJVGPOID-UHFFFAOYSA-N
XLogP2.66
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
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
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
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-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463744
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54424263) is 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccncc1.
What is the InChIKey of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WCYMUOZJVGPOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-10-24-18(22)15-12(3)20-11(2)14(17(21)23-4)16(15)13-6-8-19-9-7-13/h6-9,14,16H,5,10H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54424263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).