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

C27H34N2O10 — CID 14748232

IUPACbis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC2COC(C)(C)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC(C)(C)O2)=C(C)N1
InChIInChI=1S/C27H34N2O10/c1-15-21(24(30)34-11-19-13-36-26(3,4)38-19)23(17-8-7-9-18(10-17)29(32)33)22(16(2)28-15)25(31)35-12-20-14-37-27(5,6)39-20/h7-10,19-20,23,28H,11-14H2,1-6H3
InChIKeyDKKYWWJENWSVFT-UHFFFAOYSA-N
MW546.57 g/mol
LogP3.22
Rot. Bonds8

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

bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14748232) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 g/mol. Its IUPAC name is bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14748232
Molecular FormulaC27H34N2O10
Molecular Weight546.57 g/mol
Exact Mass546.22
IUPAC Namebis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC2COC(C)(C)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC(C)(C)O2)=C(C)N1
InChIInChI=1S/C27H34N2O10/c1-15-21(24(30)34-11-19-13-36-26(3,4)38-19)23(17-8-7-9-18(10-17)29(32)33)22(16(2)28-15)25(31)35-12-20-14-37-27(5,6)39-20/h7-10,19-20,23,28H,11-14H2,1-6H3
InChIKeyDKKYWWJENWSVFT-UHFFFAOYSA-N
XLogP3.22
TPSA144.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-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

bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70380577
5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14748231
bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70386405
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15078631
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138

Frequently Asked Questions

What is the IUPAC name of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14748232) is bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC2COC(C)(C)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC(C)(C)O2)=C(C)N1.
What is the InChIKey of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DKKYWWJENWSVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O10/c1-15-21(24(30)34-11-19-13-36-26(3,4)38-19)23(17-8-7-9-18(10-17)29(32)33)22(16(2)28-15)25(31)35-12-20-14-37-27(5,6)39-20/h7-10,19-20,23,28H,11-14H2,1-6H3.
What are the key properties of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 546.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14748232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).