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

C26H27ClN2O4 — CID 54211842

IUPAC5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1ccccc1Cl
InChIInChI=1S/C26H27ClN2O4/c1-16-22(25(30)32-3)24(20-10-6-7-11-21(20)27)23(17(2)28-16)26(31)33-13-12-29-14-18-8-4-5-9-19(18)15-29/h4-11,22,24H,12-15H2,1-3H3
InChIKeyPWLWRRULEJRUEE-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.52
Rot. Bonds6

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

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54211842) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54211842
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1ccccc1Cl
InChIInChI=1S/C26H27ClN2O4/c1-16-22(25(30)32-3)24(20-10-6-7-11-21(20)27)23(17(2)28-16)26(31)33-13-12-29-14-18-8-4-5-9-19(18)15-29/h4-11,22,24H,12-15H2,1-3H3
InChIKeyPWLWRRULEJRUEE-UHFFFAOYSA-N
XLogP4.52
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate
CID 54519829
5-O-ethyl 3-O-methyl 6-[2-[4-(5-amino-2-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411258
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54017976
methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
CID 54563336
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
methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
CID 91396816
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
5-O-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463751

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54211842) is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1ccccc1Cl.
What is the InChIKey of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PWLWRRULEJRUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-16-22(25(30)32-3)24(20-10-6-7-11-21(20)27)23(17(2)28-16)26(31)33-13-12-29-14-18-8-4-5-9-19(18)15-29/h4-11,22,24H,12-15H2,1-3H3.
What are the key properties of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 466.97 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54211842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).