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

C26H27BrN2O4 — CID 70060979

IUPAC5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccc(Br)c1
InChIInChI=1S/C26H27BrN2O4/c1-16-22(25(30)32-3)24(18-9-6-10-21(27)13-18)23(17(2)28-16)26(31)33-12-11-29-14-19-7-4-5-8-20(19)15-29/h4-10,13,24,28H,11-12,14-15H2,1-3H3
InChIKeyHGHZTPCRZRWACG-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.42
Rot. Bonds6

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

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70060979) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70060979
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Name5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccc(Br)c1
InChIInChI=1S/C26H27BrN2O4/c1-16-22(25(30)32-3)24(18-9-6-10-21(27)13-18)23(17(2)28-16)26(31)33-12-11-29-14-19-7-4-5-8-20(19)15-29/h4-10,13,24,28H,11-12,14-15H2,1-3H3
InChIKeyHGHZTPCRZRWACG-UHFFFAOYSA-N
XLogP4.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[4-(4-fluorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871239
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
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
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
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 14937706
3-O-[2-(1-methyl-4H-pyridine-3-carbonyl)oxyethyl] 5-O-propan-2-yl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 100999731
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccc(Br)c1.
What is the InChIKey of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HGHZTPCRZRWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-16-22(25(30)32-3)24(18-9-6-10-21(27)13-18)23(17(2)28-16)26(31)33-12-11-29-14-19-7-4-5-8-20(19)15-29/h4-10,13,24,28H,11-12,14-15H2,1-3H3.
What are the key properties of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 511.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 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-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70060979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).