3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)

C26H37F9N4O7 — CID 155835984

IUPAC3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCCC12CCN(CCN1CCCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O.3C2HF3O2/c1-17-19(18(2)25-21-17)16-24-11-5-6-20(24)7-12-23(13-8-20)15-14-22-9-3-4-10-22;3*3-2(4,5)1(6)7/h3-16H2,1-2H3;3*(H,6,7)
InChIKeyNRGYDPMQQBGRQW-UHFFFAOYSA-N
MW688.58 g/mol
LogP4.72
Rot. Bonds5

About 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)

3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155835984) has the molecular formula C26H37F9N4O7 and a molecular weight of 688.58 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155835984
Molecular FormulaC26H37F9N4O7
Molecular Weight688.58 g/mol
Exact Mass688.25
IUPAC Name3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCCC12CCN(CCN1CCCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O.3C2HF3O2/c1-17-19(18(2)25-21-17)16-24-11-5-6-20(24)7-12-23(13-8-20)15-14-22-9-3-4-10-22;3*3-2(4,5)1(6)7/h3-16H2,1-2H3;3*(H,6,7)
InChIKeyNRGYDPMQQBGRQW-UHFFFAOYSA-N
XLogP4.72
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855870
9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867686
(5-chloro-2-fluorophenyl)-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867077
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839229
4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155840703
4-[[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97396949
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978676
N-cyclopropyl-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744022
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867139
3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154890890
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744669
[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022640

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) (CID 155835984) is 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCCC12CCN(CCN1CCCC1)CC2.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 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NRGYDPMQQBGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.3C2HF3O2/c1-17-19(18(2)25-21-17)16-24-11-5-6-20(24)7-12-23(13-8-20)15-14-22-9-3-4-10-22;3*3-2(4,5)1(6)7/h3-16H2,1-2H3;3*(H,6,7).
What are the key properties of 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)?
3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).