8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one

C31H51N5O — CID 155740257

About 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one

8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one (PubChem CID 155740257) has the molecular formula C31H51N5O and a molecular weight of 509.78 g/mol. Its IUPAC name is 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
• PubChem CID: 155740257
• Molecular Formula: C31H51N5O
• Molecular Weight: 509.78 g/mol
• Exact Mass: 509.41
• IUPAC Name: 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
• SMILES: CC(C)C(=O)C1CC2(CCC2)C1.CCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
• InChI: InChI=1S/C20H33N5.C11H18O/c1-4-23-9-7-16(8-10-23)17-11-21-20(22-12-17)25-18-5-6-19(25)14-24(13-18)15(2)3;1-8(2)10(12)9-6-11(7-9)4-3-5-11/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3;8-9H,3-7H2,1-2H3
• InChIKey: LZPFBJAGYNGDMK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.78
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?

The IUPAC name of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one (CID 155740257) is 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one.

What is the SMILES notation for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?

The canonical SMILES for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one is CC(C)C(=O)C1CC2(CCC2)C1.CCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.

What is the InChIKey of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?

The InChIKey is LZPFBJAGYNGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5.C11H18O/c1-4-23-9-7-16(8-10-23)17-11-21-20(22-12-17)25-18-5-6-19(25)14-24(13-18)15(2)3;1-8(2)10(12)9-6-11(7-9)4-3-5-11/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3;8-9H,3-7H2,1-2H3.

What are the key properties of 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one?

8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one has a molecular weight of 509.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one is sourced from PubChem (CID 155740257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).