3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H21NO5 — CID 3042514

IUPAC3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC
InChIInChI=1S/C20H21NO5/c1-6-11-26-20(23)17-13(3)21-12(2)16(19(22)25-5)18(17)14-9-7-8-10-15(14)24-4/h1,7-10,18,21H,11H2,2-5H3
InChIKeyPOUFQQJKLZTNPN-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.28
Rot. Bonds5

About 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3042514) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3042514
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC
InChIInChI=1S/C20H21NO5/c1-6-11-26-20(23)17-13(3)21-12(2)16(19(22)25-5)18(17)14-9-7-8-10-15(14)24-4/h1,7-10,18,21H,11H2,2-5H3
InChIKeyPOUFQQJKLZTNPN-UHFFFAOYSA-N
XLogP2.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3066649
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 13242161
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150197179
dimethyl 4-[2-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209636
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3042514) is 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC.
What is the InChIKey of 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is POUFQQJKLZTNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-6-11-26-20(23)17-13(3)21-12(2)16(19(22)25-5)18(17)14-9-7-8-10-15(14)24-4/h1,7-10,18,21H,11H2,2-5H3.
What are the key properties of 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3042514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).