bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C23H32N4O6 — CID 57033298

IUPACbis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCN(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C
InChIInChI=1S/C23H32N4O6/c1-15-19(22(28)32-12-10-25(3)4)21(17-8-7-9-18(14-17)27(30)31)20(16(2)24-15)23(29)33-13-11-26(5)6/h7-9,14,19,21H,10-13H2,1-6H3
InChIKeyJJFDHHCTNCFRSH-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.25
Rot. Bonds10

About bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57033298) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57033298
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Namebis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCN(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C
InChIInChI=1S/C23H32N4O6/c1-15-19(22(28)32-12-10-25(3)4)21(17-8-7-9-18(14-17)27(30)31)20(16(2)24-15)23(29)33-13-11-26(5)6/h7-9,14,19,21H,10-13H2,1-6H3
InChIKeyJJFDHHCTNCFRSH-UHFFFAOYSA-N
XLogP2.25
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
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-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57199388
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
5-O-[3-[4,4-diphenylbutan-2-yl(methyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57036049
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
3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54173010
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444

Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57033298) is bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCN(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C.
What is the InChIKey of bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JJFDHHCTNCFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-15-19(22(28)32-12-10-25(3)4)21(17-8-7-9-18(14-17)27(30)31)20(16(2)24-15)23(29)33-13-11-26(5)6/h7-9,14,19,21H,10-13H2,1-6H3.
What are the key properties of bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57033298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).