(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 155846125

IUPAC(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(C)C[C@@]12CCN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)10-20-9-8-18(14-20)13-19(2)11-17(18)12-21-3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyFNNDCDCZMKFOAP-OAMYOWMRSA-N
MW516.48 g/mol
LogP3.66
Rot. Bonds4

About (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846125) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846125
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(C)C[C@@]12CCN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)10-20-9-8-18(14-20)13-19(2)11-17(18)12-21-3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyFNNDCDCZMKFOAP-OAMYOWMRSA-N
XLogP3.66
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-(Methoxymethyl)-8-[2-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922130
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023321
(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
CID 69144866
(5R,9R)-2-[(2-fluorophenyl)methyl]-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 97483833
(5R,9R)-2-[(4-fluorophenyl)methyl]-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 97485886
(5S,9S)-2-[(4-fluorophenyl)methyl]-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124814974
(5S,9S)-2-[(2-fluorophenyl)methyl]-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124915429
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
[2-[(4-Fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823975
4-(Methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824075
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155825423
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155825832

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155846125) is (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CN(C)C[C@@]12CCN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FNNDCDCZMKFOAP-OAMYOWMRSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)10-20-9-8-18(14-20)13-19(2)11-17(18)12-21-3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1.
What are the key properties of (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).