methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate

C22H28N2O5 — CID 54113969

IUPACmethyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)NCC(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-13-17(20(26)23-12-16(25)29-22(3,4)5)19(15-10-8-7-9-11-15)18(14(2)24-13)21(27)28-6/h7-11,18-19H,12H2,1-6H3,(H,23,26)
InChIKeyNJAQGIYJUIXJQQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.77
Rot. Bonds5

About methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 54113969) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
PubChem CID54113969
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)NCC(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-13-17(20(26)23-12-16(25)29-22(3,4)5)19(15-10-8-7-9-11-15)18(14(2)24-13)21(27)28-6/h7-11,18-19H,12H2,1-6H3,(H,23,26)
InChIKeyNJAQGIYJUIXJQQ-UHFFFAOYSA-N
XLogP2.77
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926
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
ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate
CID 54163347
(4S)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarbohydrazide
CID 7111817
methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57165254
methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 54372271
methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
CID 91396816
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate (CID 54113969) is methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)NCC(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is NJAQGIYJUIXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-17(20(26)23-12-16(25)29-22(3,4)5)19(15-10-8-7-9-11-15)18(14(2)24-13)21(27)28-6/h7-11,18-19H,12H2,1-6H3,(H,23,26).
What are the key properties of methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54113969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).