3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane

C16H27N3O — CID 155996912

IUPAC3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
SMILESCn1cncc1CN1CCC2(CC1)CCC(C)(C)OC2
InChIInChI=1S/C16H27N3O/c1-15(2)4-5-16(12-20-15)6-8-19(9-7-16)11-14-10-17-13-18(14)3/h10,13H,4-9,11-12H2,1-3H3
InChIKeyFDKMRVLDWGGAQX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds2

About 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane

3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane (PubChem CID 155996912) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
PubChem CID155996912
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
SMILESCn1cncc1CN1CCC2(CC1)CCC(C)(C)OC2
InChIInChI=1S/C16H27N3O/c1-15(2)4-5-16(12-20-15)6-8-19(9-7-16)11-14-10-17-13-18(14)3/h10,13H,4-9,11-12H2,1-3H3
InChIKeyFDKMRVLDWGGAQX-UHFFFAOYSA-N
XLogP2.59
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane (CID 155996912) is 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane is Cn1cncc1CN1CCC2(CC1)CCC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane?
The InChIKey is FDKMRVLDWGGAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-15(2)4-5-16(12-20-15)6-8-19(9-7-16)11-14-10-17-13-18(14)3/h10,13H,4-9,11-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane?
3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane has a molecular weight of 277.41 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 155996912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).