1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one

C23H35N5O — CID 155740902

About 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one

1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one (PubChem CID 155740902) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
• PubChem CID: 155740902
• Molecular Formula: C23H35N5O
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.28
• IUPAC Name: 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
• SMILES: CC(=O)CN1C2CCC1CC(c1cnc(N3C4CCC3CN(C(C)C)C4)nc1)C2
• InChI: InChI=1S/C23H35N5O/c1-15(2)26-13-21-6-7-22(14-26)28(21)23-24-10-18(11-25-23)17-8-19-4-5-20(9-17)27(19)12-16(3)29/h10-11,15,17,19-22H,4-9,12-14H2,1-3H3
• InChIKey: DBOHDIXJIWQTHH-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?

The IUPAC name of 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one (CID 155740902) is 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one.

What is the SMILES notation for 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?

The canonical SMILES for 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one is CC(=O)CN1C2CCC1CC(c1cnc(N3C4CCC3CN(C(C)C)C4)nc1)C2.

What is the InChIKey of 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?

The InChIKey is DBOHDIXJIWQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-15(2)26-13-21-6-7-22(14-26)28(21)23-24-10-18(11-25-23)17-8-19-4-5-20(9-17)27(19)12-16(3)29/h10-11,15,17,19-22H,4-9,12-14H2,1-3H3.

What are the key properties of 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?

1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one has a molecular weight of 397.57 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one is sourced from PubChem (CID 155740902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).