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

C24H39N3O2 — CID 96544248

IUPAC6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C24H39N3O2/c1-23(2)12-19-13-24(3,16-23)17-27(19)15-20-22(29)21(28)11-18(25(20)4)14-26-9-7-5-6-8-10-26/h11,19,29H,5-10,12-17H2,1-4H3/t19-,24-/m0/s1
InChIKeyVWBVBJVQKCKFER-CYFREDJKSA-N
MW401.60 g/mol
LogP3.87
Rot. Bonds4

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

6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (PubChem CID 96544248) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
PubChem CID96544248
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one
SMILESCn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C24H39N3O2/c1-23(2)12-19-13-24(3,16-23)17-27(19)15-20-22(29)21(28)11-18(25(20)4)14-26-9-7-5-6-8-10-26/h11,19,29H,5-10,12-17H2,1-4H3/t19-,24-/m0/s1
InChIKeyVWBVBJVQKCKFER-CYFREDJKSA-N
XLogP3.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The IUPAC name of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one (CID 96544248) is 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The canonical SMILES for 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
The InChIKey is VWBVBJVQKCKFER-CYFREDJKSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-23(2)12-19-13-24(3,16-23)17-27(19)15-20-22(29)21(28)11-18(25(20)4)14-26-9-7-5-6-8-10-26/h11,19,29H,5-10,12-17H2,1-4H3/t19-,24-/m0/s1.
What are the key properties of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one?
6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one has a molecular weight of 401.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]pyridin-4-one is sourced from PubChem (CID 96544248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).