5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

C25H27N3O4 — CID 70061674

IUPAC5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccnc1
InChIInChI=1S/C25H27N3O4/c1-16-21(24(29)31-3)23(18-9-6-10-26-13-18)22(17(2)27-16)25(30)32-12-11-28-14-19-7-4-5-8-20(19)15-28/h4-10,13,23,27H,11-12,14-15H2,1-3H3
InChIKeySKWLHWJNJDYYON-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.05
Rot. Bonds6

About 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70061674) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70061674
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccnc1
InChIInChI=1S/C25H27N3O4/c1-16-21(24(29)31-3)23(18-9-6-10-26-13-18)22(17(2)27-16)25(30)32-12-11-28-14-19-7-4-5-8-20(19)15-28/h4-10,13,23,27H,11-12,14-15H2,1-3H3
InChIKeySKWLHWJNJDYYON-UHFFFAOYSA-N
XLogP3.05
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060979
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060736
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25054141
3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70361887
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-O-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871239
3-O-ethyl 5-O-methyl (4R)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679375
3-O-ethyl 5-O-methyl (4S)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679376
5-O-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871267
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70061674) is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccnc1.
What is the InChIKey of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SKWLHWJNJDYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-21(24(29)31-3)23(18-9-6-10-26-13-18)22(17(2)27-16)25(30)32-12-11-28-14-19-7-4-5-8-20(19)15-28/h4-10,13,23,27H,11-12,14-15H2,1-3H3.
What are the key properties of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).