[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone

C15H20N2O — CID 10890155

IUPAC[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)n1ccnc1
InChIInChI=1S/C15H20N2O/c1-11-6-7-12-4-2-3-5-13(12)14(11)15(18)17-9-8-16-10-17/h6-14H,2-5H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyPNOJIWGZBXMRLF-XJFOESAGSA-N
MW244.34 g/mol
LogP3.15
Rot. Bonds1

About [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone

[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone (PubChem CID 10890155) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone
PubChem CID10890155
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)n1ccnc1
InChIInChI=1S/C15H20N2O/c1-11-6-7-12-4-2-3-5-13(12)14(11)15(18)17-9-8-16-10-17/h6-14H,2-5H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyPNOJIWGZBXMRLF-XJFOESAGSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone?
The IUPAC name of [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone (CID 10890155) is [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone is C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)n1ccnc1.
What is the InChIKey of [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone?
The InChIKey is PNOJIWGZBXMRLF-XJFOESAGSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-6-7-12-4-2-3-5-13(12)14(11)15(18)17-9-8-16-10-17/h6-14H,2-5H2,1H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone?
[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone has a molecular weight of 244.34 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 10890155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).