(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C28H38F9N3O7 — CID 155830178

IUPAC(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@@H]2CCC[C@]3(CCN(CCc4ccccc4)C3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.3C2HF3O2/c1-23-14-16-24(17-15-23)18-21-8-5-10-22(26-21)11-13-25(19-22)12-9-20-6-3-2-4-7-20;3*3-2(4,5)1(6)7/h2-4,6-7,21H,5,8-19H2,1H3;3*(H,6,7)/t21-,22+;;;/m0.../s1
InChIKeySEMISZZIBDXABL-KOMCAXFRSA-N
MW699.61 g/mol
LogP4.39
Rot. Bonds5

About (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155830178) has the molecular formula C28H38F9N3O7 and a molecular weight of 699.61 g/mol. Its IUPAC name is (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155830178
Molecular FormulaC28H38F9N3O7
Molecular Weight699.61 g/mol
Exact Mass699.26
IUPAC Name(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@@H]2CCC[C@]3(CCN(CCc4ccccc4)C3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.3C2HF3O2/c1-23-14-16-24(17-15-23)18-21-8-5-10-22(26-21)11-13-25(19-22)12-9-20-6-3-2-4-7-20;3*3-2(4,5)1(6)7/h2-4,6-7,21H,5,8-19H2,1H3;3*(H,6,7)/t21-,22+;;;/m0.../s1
InChIKeySEMISZZIBDXABL-KOMCAXFRSA-N
XLogP4.39
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.61
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846902
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 97485941
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830110
(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155866875
2-(furan-2-yl)-1-[(5R,7R)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832912
(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
CID 124811490
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155854209
N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745931
(5R,7R)-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
CID 97485429

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155830178) is (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C[C@@H]2CCC[C@]3(CCN(CCc4ccccc4)C3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SEMISZZIBDXABL-KOMCAXFRSA-N. The full InChI is InChI=1S/C22H35N3O.3C2HF3O2/c1-23-14-16-24(17-15-23)18-21-8-5-10-22(26-21)11-13-25(19-22)12-9-20-6-3-2-4-7-20;3*3-2(4,5)1(6)7/h2-4,6-7,21H,5,8-19H2,1H3;3*(H,6,7)/t21-,22+;;;/m0.../s1.
What are the key properties of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 699.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).