5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C31H30N2O6 — CID 91937167

IUPAC5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H30N2O6/c1-20-27(30(34)38-3)29(24-15-10-16-25(19-24)33(36)37)28(21(2)32-20)31(35)39-18-17-26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,19,26-27,29H,17-18H2,1-3H3
InChIKeyGYUBEFGJQWGNQY-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.98
Rot. Bonds9

About 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91937167) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91937167
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H30N2O6/c1-20-27(30(34)38-3)29(24-15-10-16-25(19-24)33(36)37)28(21(2)32-20)31(35)39-18-17-26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,19,26-27,29H,17-18H2,1-3H3
InChIKeyGYUBEFGJQWGNQY-UHFFFAOYSA-N
XLogP5.98
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-(3,3-diphenylpropyl) 3-O-methyl 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

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
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
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-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
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-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
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-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080046
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 91937167) is 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GYUBEFGJQWGNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-27(30(34)38-3)29(24-15-10-16-25(19-24)33(36)37)28(21(2)32-20)31(35)39-18-17-26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,19,26-27,29H,17-18H2,1-3H3.
What are the key properties of 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91937167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).