Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C₃₀H₅₅N₅O — CID 155739656

About Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155739656) has the molecular formula C₃₀H₅₅N₅O and a molecular weight of 501.80 g/mol. Its IUPAC name is ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• PubChem CID: 155739656
• Molecular Formula: C₃₀H₅₅N₅O
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.44
• IUPAC Name: ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• SMILES: CC.COCCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
• InChI: InChI=1S/C28H49N5O.C2H6/c1-23(2)32-21-26-11-12-27(22-32)33(26)28-29-19-25(20-30-28)24-13-16-31(17-14-24)15-9-7-5-4-6-8-10-18-34-3;1-2/h19-20,23-24,26-27H,4-18,21-22H2,1-3H3;1-2H3
• InChIKey: WQNKOAVDQDNRST-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The IUPAC name of Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 155739656) is ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

What is the SMILES notation for Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The canonical SMILES for Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC.COCCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.

What is the InChIKey of Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The InChIKey is WQNKOAVDQDNRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O.C2H6/c1-23(2)32-21-26-11-12-27(22-32)33(26)28-29-19-25(20-30-28)24-13-16-31(17-14-24)15-9-7-5-4-6-8-10-18-34-3;1-2/h19-20,23-24,26-27H,4-18,21-22H2,1-3H3;1-2H3.

What are the key properties of Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 501.80 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155739656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155739656 — identifiers, structure, computed properties (public domain)

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