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

C21H24N2O7 — CID 7309549

IUPAC3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16-17,19H,5,8-9,11H2,1-3H3/t16-,17?,19+/m1/s1
InChIKeyKIQYLVYTAMICOS-HHBDYARMSA-N
MW416.43 g/mol
LogP2.94
Rot. Bonds6

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

3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7309549) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7309549
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16-17,19H,5,8-9,11H2,1-3H3/t16-,17?,19+/m1/s1
InChIKeyKIQYLVYTAMICOS-HHBDYARMSA-N
XLogP2.94
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194411
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 7309549) is 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KIQYLVYTAMICOS-HHBDYARMSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16-17,19H,5,8-9,11H2,1-3H3/t16-,17?,19+/m1/s1.
What are the key properties of 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7309549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).