9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane

C14H24N2O — CID 142397879

IUPAC9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane
SMILESCC.CC1(C)c2oncc2CC2CNCCC21
InChIInChI=1S/C12H18N2O.C2H6/c1-12(2)10-3-4-13-6-8(10)5-9-7-14-15-11(9)12;1-2/h7-8,10,13H,3-6H2,1-2H3;1-2H3
InChIKeyIHYIXGCJSJMFQB-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.76
Rot. Bonds

About 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane

9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane (PubChem CID 142397879) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane.

Molecular Properties

Compound Name9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane
PubChem CID142397879
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane
SMILESCC.CC1(C)c2oncc2CC2CNCCC21
InChIInChI=1S/C12H18N2O.C2H6/c1-12(2)10-3-4-13-6-8(10)5-9-7-14-15-11(9)12;1-2/h7-8,10,13H,3-6H2,1-2H3;1-2H3
InChIKeyIHYIXGCJSJMFQB-UHFFFAOYSA-N
XLogP2.76
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane?
The IUPAC name of 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane (CID 142397879) is 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane.
What is the SMILES notation for 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane?
The canonical SMILES for 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane is CC.CC1(C)c2oncc2CC2CNCCC21.
What is the InChIKey of 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane?
The InChIKey is IHYIXGCJSJMFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C2H6/c1-12(2)10-3-4-13-6-8(10)5-9-7-14-15-11(9)12;1-2/h7-8,10,13H,3-6H2,1-2H3;1-2H3.
What are the key properties of 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane?
9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane has a molecular weight of 236.36 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-[1,2]oxazolo[5,4-g]isoquinoline;ethane is sourced from PubChem (CID 142397879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).