3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H27NO5 — CID 19813419

IUPAC3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C23H27NO5/c1-7-17-9-8-10-18(13-17)21-19(22(25)28-12-11-27-6)15(4)24-16(5)20(21)23(26)29-14(2)3/h1,8-10,13-14,21,24H,11-12H2,2-6H3
InChIKeyRTBKIUCZOXQTHO-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.04
Rot. Bonds7

About 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19813419) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19813419
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C23H27NO5/c1-7-17-9-8-10-18(13-17)21-19(22(25)28-12-11-27-6)15(4)24-16(5)20(21)23(26)29-14(2)3/h1,8-10,13-14,21,24H,11-12H2,2-6H3
InChIKeyRTBKIUCZOXQTHO-UHFFFAOYSA-N
XLogP3.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
CID 163122967
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523510
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 168594649
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048
diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813398
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523499
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040635
dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
CID 168649756
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644901
5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523493
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19813419) is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OC(C)C)c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RTBKIUCZOXQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-7-17-9-8-10-18(13-17)21-19(22(25)28-12-11-27-6)15(4)24-16(5)20(21)23(26)29-14(2)3/h1,8-10,13-14,21,24H,11-12H2,2-6H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19813419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).