1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O6 — CID 118745618

About 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745618) has the molecular formula C23H33F6N3O6 and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745618
• Molecular Formula: C23H33F6N3O6
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.23
• IUPAC Name: 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3O2.2C2HF3O2/c1-23-15-5-12-22-11-4-7-19(22)8-13-21(14-9-19)16-17-6-3-10-20-18(17)24-2;2*3-2(4,5)1(6)7/h3,6,10H,4-5,7-9,11-16H2,1-2H3;2*(H,6,7)
• InChIKey: NNQISTAQSIVRAY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	3.82
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 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745618) is 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NNQISTAQSIVRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.2C2HF3O2/c1-23-15-5-12-22-11-4-7-19(22)8-13-21(14-9-19)16-17-6-3-10-20-18(17)24-2;2*3-2(4,5)1(6)7/h3,6,10H,4-5,7-9,11-16H2,1-2H3;2*(H,6,7).

What are the key properties of 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).