(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C17H25N3O2 — CID 95891559

IUPAC(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CN1CCc2[nH]cnc2[C@@H]1C(=O)O
InChIInChI=1S/C17H25N3O2/c1-12(2)5-4-6-13(3)7-9-20-10-8-14-15(19-11-18-14)16(20)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,18,19)(H,21,22)/b13-7+/t16-/m1/s1
InChIKeyJZEWLDIREWINLK-ROCHPLJESA-N
MW303.41 g/mol
LogP3.09
Rot. Bonds6

About (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 95891559) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID95891559
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CN1CCc2[nH]cnc2[C@@H]1C(=O)O
InChIInChI=1S/C17H25N3O2/c1-12(2)5-4-6-13(3)7-9-20-10-8-14-15(19-11-18-14)16(20)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,18,19)(H,21,22)/b13-7+/t16-/m1/s1
InChIKeyJZEWLDIREWINLK-ROCHPLJESA-N
XLogP3.09
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 95891559) is (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is CC(C)=CCC/C(C)=C/CN1CCc2[nH]cnc2[C@@H]1C(=O)O.
What is the InChIKey of (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is JZEWLDIREWINLK-ROCHPLJESA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(2)5-4-6-13(3)7-9-20-10-8-14-15(19-11-18-14)16(20)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,18,19)(H,21,22)/b13-7+/t16-/m1/s1.
What are the key properties of (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
(4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 95891559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).