9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane

C47H89FN6O2 — CID 178026369

IUPAC9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane
SMILESCC.CC(C)N1CC2(CCCC(N3CC(C)(F)C3)C2)C1.CCCN1CC2(CC(N3CCCC(C)C3)CCO2)C1.CN1CC2(C1)OCCCC2N1CCC(C)(C)C1
InChIInChI=1S/C16H30N2O.C15H27FN2.C14H26N2O.C2H6/c1-3-7-17-12-16(13-17)10-15(6-9-19-16)18-8-4-5-14(2)11-18;1-12(2)17-10-15(11-17)6-4-5-13(7-15)18-8-14(3,16)9-18;1-13(2)6-7-16(9-13)12-5-4-8-17-14(12)10-15(3)11-14;1-2/h14-15H,3-13H2,1-2H3;12-13H,4-11H2,1-3H3;12H,4-11H2,1-3H3;1-2H3
InChIKeyLOBFKHMLSYJZGL-UHFFFAOYSA-N
MW789.27 g/mol
LogP7.65
Rot. Bonds6

About 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane

9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane (PubChem CID 178026369) has the molecular formula C47H89FN6O2 and a molecular weight of 789.27 g/mol. Its IUPAC name is 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane
PubChem CID178026369
Molecular FormulaC47H89FN6O2
Molecular Weight789.27 g/mol
Exact Mass788.70
IUPAC Name9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane
SMILESCC.CC(C)N1CC2(CCCC(N3CC(C)(F)C3)C2)C1.CCCN1CC2(CC(N3CCCC(C)C3)CCO2)C1.CN1CC2(C1)OCCCC2N1CCC(C)(C)C1
InChIInChI=1S/C16H30N2O.C15H27FN2.C14H26N2O.C2H6/c1-3-7-17-12-16(13-17)10-15(6-9-19-16)18-8-4-5-14(2)11-18;1-12(2)17-10-15(11-17)6-4-5-13(7-15)18-8-14(3,16)9-18;1-13(2)6-7-16(9-13)12-5-4-8-17-14(12)10-15(3)11-14;1-2/h14-15H,3-13H2,1-2H3;12-13H,4-11H2,1-3H3;12H,4-11H2,1-3H3;1-2H3
InChIKeyLOBFKHMLSYJZGL-UHFFFAOYSA-N
XLogP7.65
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.27
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane?
The IUPAC name of 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane (CID 178026369) is 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane is CC.CC(C)N1CC2(CCCC(N3CC(C)(F)C3)C2)C1.CCCN1CC2(CC(N3CCCC(C)C3)CCO2)C1.CN1CC2(C1)OCCCC2N1CCC(C)(C)C1.
What is the InChIKey of 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane?
The InChIKey is LOBFKHMLSYJZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.C15H27FN2.C14H26N2O.C2H6/c1-3-7-17-12-16(13-17)10-15(6-9-19-16)18-8-4-5-14(2)11-18;1-12(2)17-10-15(11-17)6-4-5-13(7-15)18-8-14(3,16)9-18;1-13(2)6-7-16(9-13)12-5-4-8-17-14(12)10-15(3)11-14;1-2/h14-15H,3-13H2,1-2H3;12-13H,4-11H2,1-3H3;12H,4-11H2,1-3H3;1-2H3.
What are the key properties of 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane?
9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane has a molecular weight of 789.27 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylpyrrolidin-1-yl)-2-methyl-5-oxa-2-azaspiro[3.5]nonane;ethane;6-(3-fluoro-3-methylazetidin-1-yl)-2-propan-2-yl-2-azaspiro[3.5]nonane;8-(3-methylpiperidin-1-yl)-2-propyl-5-oxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 178026369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).