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

C33H37N3O4 — CID 67694112

IUPACbis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2cccnc2)C(C(C)c2ccccc2)C(C(=O)OCCCc2cccnc2)=C(C)N1
InChIInChI=1S/C33H37N3O4/c1-23(28-15-5-4-6-16-28)29-30(32(37)39-19-9-13-26-11-7-17-34-21-26)24(2)36-25(3)31(29)33(38)40-20-10-14-27-12-8-18-35-22-27/h4-8,11-12,15-18,21-23,29,36H,9-10,13-14,19-20H2,1-3H3
InChIKeyOOZFNDQEEIKMJW-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.70
Rot. Bonds12

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

bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67694112) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67694112
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2cccnc2)C(C(C)c2ccccc2)C(C(=O)OCCCc2cccnc2)=C(C)N1
InChIInChI=1S/C33H37N3O4/c1-23(28-15-5-4-6-16-28)29-30(32(37)39-19-9-13-26-11-7-17-34-21-26)24(2)36-25(3)31(29)33(38)40-20-10-14-27-12-8-18-35-22-27/h4-8,11-12,15-18,21-23,29,36H,9-10,13-14,19-20H2,1-3H3
InChIKeyOOZFNDQEEIKMJW-UHFFFAOYSA-N
XLogP5.70
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.70
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-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
CID 70472718
bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11330630
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 124528117
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11204210
3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
CID 55755928
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864985

Frequently Asked Questions

What is the IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67694112) is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCc2cccnc2)C(C(C)c2ccccc2)C(C(=O)OCCCc2cccnc2)=C(C)N1.
What is the InChIKey of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OOZFNDQEEIKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-23(28-15-5-4-6-16-28)29-30(32(37)39-19-9-13-26-11-7-17-34-21-26)24(2)36-25(3)31(29)33(38)40-20-10-14-27-12-8-18-35-22-27/h4-8,11-12,15-18,21-23,29,36H,9-10,13-14,19-20H2,1-3H3.
What are the key properties of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.68 g/mol, XLogP of 5.70, 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-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67694112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).