3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H29F3N4O3 — CID 155836487

IUPAC3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O.C2HF3O2/c1-16-13-23(14-18-6-4-5-17(11-18)12-21)15-20(16)7-8-24(19(20)25)10-9-22(2)3;3-2(4,5)1(6)7/h4-6,11,16H,7-10,13-15H2,1-3H3;(H,6,7)/t16-,20-;/m1./s1
InChIKeyYZHLMFZDWNPRCM-KYSFMIDTSA-N
MW454.49 g/mol
LogP2.42
Rot. Bonds5

About 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155836487) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155836487
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O.C2HF3O2/c1-16-13-23(14-18-6-4-5-17(11-18)12-21)15-20(16)7-8-24(19(20)25)10-9-22(2)3;3-2(4,5)1(6)7/h4-6,11,16H,7-10,13-15H2,1-3H3;(H,6,7)/t16-,20-;/m1./s1
InChIKeyYZHLMFZDWNPRCM-KYSFMIDTSA-N
XLogP2.42
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
CID 97471707
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
N,N-dimethyl-2-[(5S,9S)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155844888
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853444
(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392310
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746719
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155836487) is 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YZHLMFZDWNPRCM-KYSFMIDTSA-N. The full InChI is InChI=1S/C20H28N4O.C2HF3O2/c1-16-13-23(14-18-6-4-5-17(11-18)12-21)15-20(16)7-8-24(19(20)25)10-9-22(2)3;3-2(4,5)1(6)7/h4-6,11,16H,7-10,13-15H2,1-3H3;(H,6,7)/t16-,20-;/m1./s1.
What are the key properties of 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).