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

C24H39N3O2 — CID 71753685

About 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one (PubChem CID 71753685) 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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one.

Molecular Properties

• Compound Name: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one
• PubChem CID: 71753685
• Molecular Formula: C24H39N3O2
• Molecular Weight: 401.60 g/mol
• Exact Mass: 401.30
• IUPAC Name: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one
• SMILES: Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CC2(C)CC1CC(C)(C)C2
• InChI: 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
• InChIKey: VWBVBJVQKCKFER-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one (CID 71753685) is 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(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-[(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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one is Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CC2(C)CC1CC(C)(C)C2.

What is the InChIKey of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one?

The InChIKey is VWBVBJVQKCKFER-UHFFFAOYSA-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.

What are the key properties of 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-[(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-[(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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyridin-4-one is sourced from PubChem (CID 71753685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).