(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 127022596

IUPAC(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)/t13-,17-;/m1./s1
InChIKeyFVSSIFCMHZNFSB-UFIUYGHPSA-N
MW449.50 g/mol
LogP2.25
Rot. Bonds4

About (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127022596) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127022596
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)/t13-,17-;/m1./s1
InChIKeyFVSSIFCMHZNFSB-UFIUYGHPSA-N
XLogP2.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 127022596) is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FVSSIFCMHZNFSB-UFIUYGHPSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)/t13-,17-;/m1./s1.
What are the key properties of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).