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

C22H35N3O2S — CID 97266397

IUPAC3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCn1c(CN2CCSCC2)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H35N3O2S/c1-21(2)10-17-11-22(3,14-21)15-25(17)13-18-20(27)19(26)9-16(23(18)4)12-24-5-7-28-8-6-24/h9,17,27H,5-8,10-15H2,1-4H3/t17-,22-/m1/s1
InChIKeyPCEHZJKJJZXXTI-VGOFRKELSA-N
MW405.61 g/mol
LogP3.04
Rot. Bonds4

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

3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (PubChem CID 97266397) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-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-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
PubChem CID97266397
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC Name3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCn1c(CN2CCSCC2)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H35N3O2S/c1-21(2)10-17-11-22(3,14-21)15-25(17)13-18-20(27)19(26)9-16(23(18)4)12-24-5-7-28-8-6-24/h9,17,27H,5-8,10-15H2,1-4H3/t17-,22-/m1/s1
InChIKeyPCEHZJKJJZXXTI-VGOFRKELSA-N
XLogP3.04
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-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-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (CID 97266397) is 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-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-methyl-6-(thiomorpholin-4-ylmethyl)-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-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The InChIKey is PCEHZJKJJZXXTI-VGOFRKELSA-N. The full InChI is InChI=1S/C22H35N3O2S/c1-21(2)10-17-11-22(3,14-21)15-25(17)13-18-20(27)19(26)9-16(23(18)4)12-24-5-7-28-8-6-24/h9,17,27H,5-8,10-15H2,1-4H3/t17-,22-/m1/s1.
What are the key properties of 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one has a molecular weight of 405.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-2-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is sourced from PubChem (CID 97266397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).