3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane

C16H23N3 — CID 123361666

IUPAC3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCC=CC(=CC)c1cnc(C2C3CCC(C3)N2C)[nH]1
InChIInChI=1S/C16H23N3/c1-4-6-11(5-2)14-10-17-16(18-14)15-12-7-8-13(9-12)19(15)3/h4-6,10,12-13,15H,7-9H2,1-3H3,(H,17,18)
InChIKeyVXIZMNQOEPEOSL-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.54
Rot. Bonds3

About 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane

3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane (PubChem CID 123361666) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane
PubChem CID123361666
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCC=CC(=CC)c1cnc(C2C3CCC(C3)N2C)[nH]1
InChIInChI=1S/C16H23N3/c1-4-6-11(5-2)14-10-17-16(18-14)15-12-7-8-13(9-12)19(15)3/h4-6,10,12-13,15H,7-9H2,1-3H3,(H,17,18)
InChIKeyVXIZMNQOEPEOSL-UHFFFAOYSA-N
XLogP3.54
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane (CID 123361666) is 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane is CC=CC(=CC)c1cnc(C2C3CCC(C3)N2C)[nH]1.
What is the InChIKey of 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is VXIZMNQOEPEOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-6-11(5-2)14-10-17-16(18-14)15-12-7-8-13(9-12)19(15)3/h4-6,10,12-13,15H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane?
3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 257.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123361666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).