8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C24H32F6N2O7 — CID 155848112

About 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848112) has the molecular formula C24H32F6N2O7 and a molecular weight of 574.52 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848112
• Molecular Formula: C24H32F6N2O7
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.21
• IUPAC Name: 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncccc1CN1CC2(CC(CCOCC3CC3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N2O3.2C2HF3O2/c1-23-19-18(3-2-8-21-19)12-22-14-20(15-22)11-16(7-10-25-20)6-9-24-13-17-4-5-17;2*3-2(4,5)1(6)7/h2-3,8,16-17H,4-7,9-15H2,1H3;2*(H,6,7)
• InChIKey: DYQLFJWNOHRLKM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155848112) is 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CC2(CC(CCOCC3CC3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DYQLFJWNOHRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.2C2HF3O2/c1-23-19-18(3-2-8-21-19)12-22-14-20(15-22)11-16(7-10-25-20)6-9-24-13-17-4-5-17;2*3-2(4,5)1(6)7/h2-3,8,16-17H,4-7,9-15H2,1H3;2*(H,6,7).

What are the key properties of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).