bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

C25H35NO4 — CID 7452163

IUPACbis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCC(C)C)[C@@H](c2ccccc2)C1C(=O)OCCC(C)C
InChIInChI=1S/C25H35NO4/c1-16(2)12-14-29-24(27)21-18(5)26-19(6)22(25(28)30-15-13-17(3)4)23(21)20-10-8-7-9-11-20/h7-11,16-17,21,23H,12-15H2,1-6H3/t21?,23-/m0/s1
InChIKeyUMZQHBSQIKVIFT-YANBTOMASA-N
MW413.56 g/mol
LogP5.31
Rot. Bonds9

About bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7452163) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7452163
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Namebis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCC(C)C)[C@@H](c2ccccc2)C1C(=O)OCCC(C)C
InChIInChI=1S/C25H35NO4/c1-16(2)12-14-29-24(27)21-18(5)26-19(6)22(25(28)30-15-13-17(3)4)23(21)20-10-8-7-9-11-20/h7-11,16-17,21,23H,12-15H2,1-6H3/t21?,23-/m0/s1
InChIKeyUMZQHBSQIKVIFT-YANBTOMASA-N
XLogP5.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57306082
5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463744
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54244166
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
(4S)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarbohydrazide
CID 7111817
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 7452163) is bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCC(C)C)[C@@H](c2ccccc2)C1C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UMZQHBSQIKVIFT-YANBTOMASA-N. The full InChI is InChI=1S/C25H35NO4/c1-16(2)12-14-29-24(27)21-18(5)26-19(6)22(25(28)30-15-13-17(3)4)23(21)20-10-8-7-9-11-20/h7-11,16-17,21,23H,12-15H2,1-6H3/t21?,23-/m0/s1.
What are the key properties of bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7452163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).