4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

C13H21N3O2 — CID 79344975

IUPAC4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCC(C)CCCOC(=O)C1Cc2nc[nH]c2CN1
InChIInChI=1S/C13H21N3O2/c1-9(2)4-3-5-18-13(17)11-6-10-12(7-14-11)16-8-15-10/h8-9,11,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyXAYDFFOQZOFJSB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.40
Rot. Bonds5

About 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 79344975) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID79344975
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCC(C)CCCOC(=O)C1Cc2nc[nH]c2CN1
InChIInChI=1S/C13H21N3O2/c1-9(2)4-3-5-18-13(17)11-6-10-12(7-14-11)16-8-15-10/h8-9,11,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyXAYDFFOQZOFJSB-UHFFFAOYSA-N
XLogP1.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate (CID 79344975) is 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate is CC(C)CCCOC(=O)C1Cc2nc[nH]c2CN1.
What is the InChIKey of 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is XAYDFFOQZOFJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)4-3-5-18-13(17)11-6-10-12(7-14-11)16-8-15-10/h8-9,11,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 79344975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).