3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid

About 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 130200764) has the molecular formula C25H36F3N3O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID	130200764
Molecular Formula	C25H36F3N3O6
Molecular Weight	531.57 g/mol
Exact Mass	531.26
IUPAC Name	3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILES	COCCCN1C(=O)N(CCC(=O)O)CC12CCC(c1ccccc1)(N(C)C)CC2.O=C(O)C(F)(F)F
InChI	InChI=1S/C23H35N3O4.C2HF3O2/c1-24(2)23(19-8-5-4-6-9-19)13-11-22(12-14-23)18-25(16-10-20(27)28)21(29)26(22)15-7-17-30-3;3-2(4,5)1(6)7/h4-6,8-9H,7,10-18H2,1-3H3,(H,27,28);(H,6,7)
InChIKey	POSSUAWVFCBBJN-UHFFFAOYSA-N
XLogP	3.64
TPSA	110.62 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 130200764) is 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid is COCCCN1C(=O)N(CCC(=O)O)CC12CCC(c1ccccc1)(N(C)C)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is POSSUAWVFCBBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4.C2HF3O2/c1-24(2)23(19-8-5-4-6-9-19)13-11-22(12-14-23)18-25(16-10-20(27)28)21(29)26(22)15-7-17-30-3;3-2(4,5)1(6)7/h4-6,8-9H,7,10-18H2,1-3H3,(H,27,28);(H,6,7).

What are the key properties of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130200764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).