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

C30H39N3O4 — CID 10413840

IUPACbis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1
InChIInChI=1S/C30H39N3O4/c1-4-5-6-15-26-27(29(34)36-18-9-13-24-11-7-16-31-20-24)22(2)33-23(3)28(26)30(35)37-19-10-14-25-12-8-17-32-21-25/h7-8,11-12,16-17,20-21,26,33H,4-6,9-10,13-15,18-19H2,1-3H3
InChIKeyOLGXIFLJJKDZLJ-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.48
Rot. Bonds14

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

bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10413840) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10413840
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Namebis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1
InChIInChI=1S/C30H39N3O4/c1-4-5-6-15-26-27(29(34)36-18-9-13-24-11-7-16-31-20-24)22(2)33-23(3)28(26)30(35)37-19-10-14-25-12-8-17-32-21-25/h7-8,11-12,16-17,20-21,26,33H,4-6,9-10,13-15,18-19H2,1-3H3
InChIKeyOLGXIFLJJKDZLJ-UHFFFAOYSA-N
XLogP5.48
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10413840) is bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCC1C(C(=O)OCCCc2cccnc2)=C(C)NC(C)=C1C(=O)OCCCc1cccnc1.
What is the InChIKey of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OLGXIFLJJKDZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-4-5-6-15-26-27(29(34)36-18-9-13-24-11-7-16-31-20-24)22(2)33-23(3)28(26)30(35)37-19-10-14-25-12-8-17-32-21-25/h7-8,11-12,16-17,20-21,26,33H,4-6,9-10,13-15,18-19H2,1-3H3.
What are the key properties of bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 505.66 g/mol, XLogP of 5.48, 14 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-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10413840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).