bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H35N3O4 — CID 67694201

IUPACbis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1
InChIInChI=1S/C28H35N3O4/c1-4-9-24-25(27(32)34-16-7-12-22-10-5-14-29-18-22)20(2)31-21(3)26(24)28(33)35-17-8-13-23-11-6-15-30-19-23/h5-6,10-11,14-15,18-19,24,31H,4,7-9,12-13,16-17H2,1-3H3
InChIKeyCERHRDWGIVIMMZ-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.70
Rot. Bonds12

About bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67694201) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67694201
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1
InChIInChI=1S/C28H35N3O4/c1-4-9-24-25(27(32)34-16-7-12-22-10-5-14-29-18-22)20(2)31-21(3)26(24)28(33)35-17-8-13-23-11-6-15-30-19-23/h5-6,10-11,14-15,18-19,24,31H,4,7-9,12-13,16-17H2,1-3H3
InChIKeyCERHRDWGIVIMMZ-UHFFFAOYSA-N
XLogP4.70
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694112
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
[5-ethoxycarbonyloxy-2,6-dimethyl-4-(2-pyridin-3-ylethyl)-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70472773
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
CID 70472718
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11330630
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643

Frequently Asked Questions

What is the IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67694201) is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1.
What is the InChIKey of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CERHRDWGIVIMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-9-24-25(27(32)34-16-7-12-22-10-5-14-29-18-22)20(2)31-21(3)26(24)28(33)35-17-8-13-23-11-6-15-30-19-23/h5-6,10-11,14-15,18-19,24,31H,4,7-9,12-13,16-17H2,1-3H3.
What are the key properties of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).