5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C29H35FN2O4 — CID 54492988

IUPAC5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C29H35FN2O4/c1-19-24(27(33)35-6)26(22-13-10-14-23(30)15-22)25(20(2)31-19)28(34)36-18-29(3,4)17-32(5)16-21-11-8-7-9-12-21/h7-15,24,26H,16-18H2,1-6H3
InChIKeyXXBYXHYKLBVZGO-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.15
Rot. Bonds9

About 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54492988) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54492988
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C29H35FN2O4/c1-19-24(27(33)35-6)26(22-13-10-14-23(30)15-22)25(20(2)31-19)28(34)36-18-29(3,4)17-32(5)16-21-11-8-7-9-12-21/h7-15,24,26H,16-18H2,1-6H3
InChIKeyXXBYXHYKLBVZGO-UHFFFAOYSA-N
XLogP5.15
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54359790
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70042052
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54295313
5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54072224
5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
6-O-methyl 3-O-propyl (4S,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54492988) is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cccc(F)c1.
What is the InChIKey of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XXBYXHYKLBVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-19-24(27(33)35-6)26(22-13-10-14-23(30)15-22)25(20(2)31-19)28(34)36-18-29(3,4)17-32(5)16-21-11-8-7-9-12-21/h7-15,24,26H,16-18H2,1-6H3.
What are the key properties of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 494.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).