5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole

C13H18N2 — CID 124677292

IUPAC5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole
SMILESC1=C2CCCC[C@@H]2CC[C@@H]1c1cnc[nH]1
InChIInChI=1S/C13H18N2/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-9-15-13/h7-10,12H,1-6H2,(H,14,15)/t10-,12+/m1/s1
InChIKeyCUJYXBDKBVNGET-PWSUYJOCSA-N
MW202.30 g/mol
LogP3.40
Rot. Bonds1

About 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole

5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole (PubChem CID 124677292) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole
PubChem CID124677292
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole
SMILESC1=C2CCCC[C@@H]2CC[C@@H]1c1cnc[nH]1
InChIInChI=1S/C13H18N2/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-9-15-13/h7-10,12H,1-6H2,(H,14,15)/t10-,12+/m1/s1
InChIKeyCUJYXBDKBVNGET-PWSUYJOCSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole?
The IUPAC name of 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole (CID 124677292) is 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole?
The canonical SMILES for 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole is C1=C2CCCC[C@@H]2CC[C@@H]1c1cnc[nH]1.
What is the InChIKey of 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole?
The InChIKey is CUJYXBDKBVNGET-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-9-15-13/h7-10,12H,1-6H2,(H,14,15)/t10-,12+/m1/s1.
What are the key properties of 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole?
5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole has a molecular weight of 202.30 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole is sourced from PubChem (CID 124677292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).