3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine

C19H25N — CID 157429121

IUPAC3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine
SMILES[2H]C1=C(C([2H])([2H])[2H])C(C)C([2H])C(c2cc([2H])c([2H])c(C3([2H])CCCCC3)c2[2H])=N1
InChIInChI=1S/C19H25N/c1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3/i2D3,6D,9D,11D,12D,13D,16D
InChIKeyVYIFXMAXLOSBPQ-QZYLACRTSA-N
MW276.47 g/mol
LogP5.47
Rot. Bonds3

About 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine

3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine (PubChem CID 157429121) has the molecular formula C19H25N and a molecular weight of 276.47 g/mol. Its IUPAC name is 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine
PubChem CID157429121
Molecular FormulaC19H25N
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine
SMILES[2H]C1=C(C([2H])([2H])[2H])C(C)C([2H])C(c2cc([2H])c([2H])c(C3([2H])CCCCC3)c2[2H])=N1
InChIInChI=1S/C19H25N/c1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3/i2D3,6D,9D,11D,12D,13D,16D
InChIKeyVYIFXMAXLOSBPQ-QZYLACRTSA-N
XLogP5.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine?
The IUPAC name of 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine (CID 157429121) is 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine.
What is the SMILES notation for 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine?
The canonical SMILES for 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine is [2H]C1=C(C([2H])([2H])[2H])C(C)C([2H])C(c2cc([2H])c([2H])c(C3([2H])CCCCC3)c2[2H])=N1.
What is the InChIKey of 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine?
The InChIKey is VYIFXMAXLOSBPQ-QZYLACRTSA-N. The full InChI is InChI=1S/C19H25N/c1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3/i2D3,6D,9D,11D,12D,13D,16D.
What are the key properties of 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine?
3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine has a molecular weight of 276.47 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dideuterio-4-methyl-2-[2,4,5-trideuterio-3-(1-deuteriocyclohexyl)phenyl]-5-(trideuteriomethyl)-3,4-dihydropyridine is sourced from PubChem (CID 157429121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).