3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one

C18H28N2O2 — CID 97045570

IUPAC3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1C
InChIInChI=1S/C18H28N2O2/c1-12-6-15(21)16(22)14(19(12)5)9-20-11-18(4)8-13(20)7-17(2,3)10-18/h6,13,22H,7-11H2,1-5H3/t13-,18-/m1/s1
InChIKeyTVFLESFYAKPJHF-FZKQIMNGSA-N
MW304.43 g/mol
LogP2.80
Rot. Bonds2

About 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one

3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (PubChem CID 97045570) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
PubChem CID97045570
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1C
InChIInChI=1S/C18H28N2O2/c1-12-6-15(21)16(22)14(19(12)5)9-20-11-18(4)8-13(20)7-17(2,3)10-18/h6,13,22H,7-11H2,1-5H3/t13-,18-/m1/s1
InChIKeyTVFLESFYAKPJHF-FZKQIMNGSA-N
XLogP2.80
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (CID 97045570) is 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is Cc1cc(=O)c(O)c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1C.
What is the InChIKey of 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The InChIKey is TVFLESFYAKPJHF-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12-6-15(21)16(22)14(19(12)5)9-20-11-18(4)8-13(20)7-17(2,3)10-18/h6,13,22H,7-11H2,1-5H3/t13-,18-/m1/s1.
What are the key properties of 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one has a molecular weight of 304.43 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,6-dimethyl-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is sourced from PubChem (CID 97045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).