2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

C17H25N3O2 — CID 155915350

IUPAC2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc(C)n1
InChIInChI=1S/C17H25N3O2/c1-12-4-14(5-13(2)18-12)6-17(21)20-8-15-7-19(3)16(9-20)11-22-10-15/h4-5,15-16H,6-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyXTTVMANPQQUMCC-CVEARBPZSA-N
MW303.41 g/mol
LogP1.03
Rot. Bonds2

About 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (PubChem CID 155915350) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
PubChem CID155915350
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc(C)n1
InChIInChI=1S/C17H25N3O2/c1-12-4-14(5-13(2)18-12)6-17(21)20-8-15-7-19(3)16(9-20)11-22-10-15/h4-5,15-16H,6-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyXTTVMANPQQUMCC-CVEARBPZSA-N
XLogP1.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone with MolForge

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Related Compounds

1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-methylpyrazin-2-yl)methanone
CID 155911027
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone
CID 154918110
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135109285
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (CID 155915350) is 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The InChIKey is XTTVMANPQQUMCC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-4-14(5-13(2)18-12)6-17(21)20-8-15-7-19(3)16(9-20)11-22-10-15/h4-5,15-16H,6-11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is sourced from PubChem (CID 155915350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).