bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H34N2O4 — CID 10049991

IUPACbis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(-c3cccnc3)c2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C28H34N2O4/c1-17(2)15-33-27(31)24-19(5)30-20(6)25(28(32)34-16-18(3)4)26(24)22-10-7-9-21(13-22)23-11-8-12-29-14-23/h7-14,17-18,26,30H,15-16H2,1-6H3
InChIKeyDXGPPLLIHZXDCK-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.38
Rot. Bonds8

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

bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10049991) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10049991
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namebis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(-c3cccnc3)c2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C28H34N2O4/c1-17(2)15-33-27(31)24-19(5)30-20(6)25(28(32)34-16-18(3)4)26(24)22-10-7-9-21(13-22)23-11-8-12-29-14-23/h7-14,17-18,26,30H,15-16H2,1-6H3
InChIKeyDXGPPLLIHZXDCK-UHFFFAOYSA-N
XLogP5.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10049991) is bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(-c3cccnc3)c2)C(C(=O)OCC(C)C)=C(C)N1.
What is the InChIKey of bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DXGPPLLIHZXDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-17(2)15-33-27(31)24-19(5)30-20(6)25(28(32)34-16-18(3)4)26(24)22-10-7-9-21(13-22)23-11-8-12-29-14-23/h7-14,17-18,26,30H,15-16H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10049991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).