5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H25FN2O4 — CID 70061742

IUPAC5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)n2cc3ccccc3c2)C1c1ccccc1F
InChIInChI=1S/C26H25FN2O4/c1-15-22(25(30)32-4)24(20-11-7-8-12-21(20)27)23(16(2)28-15)26(31)33-17(3)29-13-18-9-5-6-10-19(18)14-29/h5-14,17,24,28H,1-4H3
InChIKeyIUMDMPCBANRNHH-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.95
Rot. Bonds5

About 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70061742) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70061742
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)n2cc3ccccc3c2)C1c1ccccc1F
InChIInChI=1S/C26H25FN2O4/c1-15-22(25(30)32-4)24(20-11-7-8-12-21(20)27)23(16(2)28-15)26(31)33-17(3)29-13-18-9-5-6-10-19(18)14-29/h5-14,17,24,28H,1-4H3
InChIKeyIUMDMPCBANRNHH-UHFFFAOYSA-N
XLogP4.95
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4549475
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4244990
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67838378
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523477
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094769
dimethyl 4-[2-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209636
methoxymethyl 4-(2-fluorophenyl)-2,6-dimethyl-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 21364284
3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70069903
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70061742) is 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)n2cc3ccccc3c2)C1c1ccccc1F.
What is the InChIKey of 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IUMDMPCBANRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-15-22(25(30)32-4)24(20-11-7-8-12-21(20)27)23(16(2)28-15)26(31)33-17(3)29-13-18-9-5-6-10-19(18)14-29/h5-14,17,24,28H,1-4H3.
What are the key properties of 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70061742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).