methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C18H20BrNO4 — CID 7733372

IUPACmethyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO4/c1-9-15(11(3)21)17(16(10(2)20-9)18(22)24-5)13-8-12(19)6-7-14(13)23-4/h6-8,15,17H,1-5H3/t15?,17-/m0/s1
InChIKeyFKUOTWSPDYSRJO-LWKPJOBUSA-N
MW394.27 g/mol
LogP3.67
Rot. Bonds4

About methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 7733372) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
PubChem CID7733372
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Namemethyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO4/c1-9-15(11(3)21)17(16(10(2)20-9)18(22)24-5)13-8-12(19)6-7-14(13)23-4/h6-8,15,17H,1-5H3/t15?,17-/m0/s1
InChIKeyFKUOTWSPDYSRJO-LWKPJOBUSA-N
XLogP3.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
dimethyl (4R)-4-(2,4-dimethoxy-5-methoxycarbonylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7201470
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
methyl 4-(5-bromo-2-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2960402
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3348205
propan-2-yl (4S)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1039619
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 7733372) is methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@@H]1c1cc(Br)ccc1OC.
What is the InChIKey of methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is FKUOTWSPDYSRJO-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-9-15(11(3)21)17(16(10(2)20-9)18(22)24-5)13-8-12(19)6-7-14(13)23-4/h6-8,15,17H,1-5H3/t15?,17-/m0/s1.
What are the key properties of methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).