dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C18H18BrNO6 — CID 54352993

IUPACdimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc2c(c1Br)OCO2
InChIInChI=1S/C18H18BrNO6/c1-8-12(17(21)23-3)14(13(9(2)20-8)18(22)24-4)10-5-6-11-16(15(10)19)26-7-25-11/h5-6,12,14H,7H2,1-4H3
InChIKeyUHCBTHKWEYSUAJ-UHFFFAOYSA-N
MW424.25 g/mol
LogP2.97
Rot. Bonds3

About dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54352993) has the molecular formula C18H18BrNO6 and a molecular weight of 424.25 g/mol. Its IUPAC name is dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54352993
Molecular FormulaC18H18BrNO6
Molecular Weight424.25 g/mol
Exact Mass423.03
IUPAC Namedimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc2c(c1Br)OCO2
InChIInChI=1S/C18H18BrNO6/c1-8-12(17(21)23-3)14(13(9(2)20-8)18(22)24-4)10-5-6-11-16(15(10)19)26-7-25-11/h5-6,12,14H,7H2,1-4H3
InChIKeyUHCBTHKWEYSUAJ-UHFFFAOYSA-N
XLogP2.97
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl (4S)-4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7388257
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54513463
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl (4R)-4-(2,4-dimethoxy-5-methoxycarbonylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7201470
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
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
dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54128603
dimethyl 4-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54139635
methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate
CID 77419962

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54352993) is dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc2c(c1Br)OCO2.
What is the InChIKey of dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UHCBTHKWEYSUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6/c1-8-12(17(21)23-3)14(13(9(2)20-8)18(22)24-4)10-5-6-11-16(15(10)19)26-7-25-11/h5-6,12,14H,7H2,1-4H3.
What are the key properties of dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 424.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54352993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).