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

C27H31BrN2O6 — CID 100999731

IUPAC3-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
SMILESCC1=C(C(=O)OCCOC(=O)C2=CN(C)C=CC2)C(c2cccc(Br)c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C27H31BrN2O6/c1-16(2)36-27(33)23-18(4)29-17(3)22(24(23)19-8-6-10-21(28)14-19)26(32)35-13-12-34-25(31)20-9-7-11-30(5)15-20/h6-8,10-11,14-16,24,29H,9,12-13H2,1-5H3
InChIKeyQDXYJWXXXONDBE-UHFFFAOYSA-N
MW559.46 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 100999731) has the molecular formula C27H31BrN2O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID100999731
Molecular FormulaC27H31BrN2O6
Molecular Weight559.46 g/mol
Exact Mass558.14
IUPAC Name3-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
SMILESCC1=C(C(=O)OCCOC(=O)C2=CN(C)C=CC2)C(c2cccc(Br)c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C27H31BrN2O6/c1-16(2)36-27(33)23-18(4)29-17(3)22(24(23)19-8-6-10-21(28)14-19)26(32)35-13-12-34-25(31)20-9-7-11-30(5)15-20/h6-8,10-11,14-16,24,29H,9,12-13H2,1-5H3
InChIKeyQDXYJWXXXONDBE-UHFFFAOYSA-N
XLogP4.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
CID 163122967
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5068078
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
butyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855878
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 168594649
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
CID 168649756
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124717352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OCCOC(=O)C2=CN(C)C=CC2)C(c2cccc(Br)c2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 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?
The InChIKey is QDXYJWXXXONDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O6/c1-16(2)36-27(33)23-18(4)29-17(3)22(24(23)19-8-6-10-21(28)14-19)26(32)35-13-12-34-25(31)20-9-7-11-30(5)15-20/h6-8,10-11,14-16,24,29H,9,12-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 559.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100999731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).