3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H29BrN2O5 — CID 121499161

IUPAC3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br
InChIInChI=1S/C22H29BrN2O5/c1-6-30-22(27)20-17(13-29-12-11-25(3)4)24-14(2)18(21(26)28-5)19(20)15-9-7-8-10-16(15)23/h7-10,19,24H,6,11-13H2,1-5H3/t19-/m1/s1
InChIKeyXCBGSNNUPRHJGR-LJQANCHMSA-N
MW481.39 g/mol
LogP2.98
Rot. Bonds9

About 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 121499161) has the molecular formula C22H29BrN2O5 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID121499161
Molecular FormulaC22H29BrN2O5
Molecular Weight481.39 g/mol
Exact Mass480.13
IUPAC Name3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br
InChIInChI=1S/C22H29BrN2O5/c1-6-30-22(27)20-17(13-29-12-11-25(3)4)24-14(2)18(21(26)28-5)19(20)15-9-7-8-10-16(15)23/h7-10,19,24H,6,11-13H2,1-5H3/t19-/m1/s1
InChIKeyXCBGSNNUPRHJGR-LJQANCHMSA-N
XLogP2.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 121499161) is 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br.
What is the InChIKey of 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XCBGSNNUPRHJGR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29BrN2O5/c1-6-30-22(27)20-17(13-29-12-11-25(3)4)24-14(2)18(21(26)28-5)19(20)15-9-7-8-10-16(15)23/h7-10,19,24H,6,11-13H2,1-5H3/t19-/m1/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 481.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 121499161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).