5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H26N2O7S — CID 3065797

IUPAC5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CSC(C)(C)O2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O7S/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-32-22(3,4)31-16/h6-9,16,19,23H,10-11H2,1-5H3
InChIKeyAFJLCMQTYMNCDS-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.41
Rot. Bonds6

About 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3065797) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3065797
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CSC(C)(C)O2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O7S/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-32-22(3,4)31-16/h6-9,16,19,23H,10-11H2,1-5H3
InChIKeyAFJLCMQTYMNCDS-UHFFFAOYSA-N
XLogP3.41
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Nimodipine
CID 4497
Nitrendipine
CID 4507
Nilvadipine
CID 4494
Cilnidipine
CID 5282138
Pranidipine
CID 6436048
Niludipine
CID 89767
m-Nifedipine
CID 89082
Diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 282663
3-Methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10091655
2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester
CID 173322
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (4R)-
CID 157704
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester, (4S)-
CID 157133

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3065797) is 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CSC(C)(C)O2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AFJLCMQTYMNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-32-22(3,4)31-16/h6-9,16,19,23H,10-11H2,1-5H3.
What are the key properties of 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 462.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3065797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).