8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C24H34F9N5O7 — CID 155862780

IUPAC8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(Cc4nccn4C)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.3C2HF3O2/c1-20-9-11-23(12-10-20)16-13-18(24-15-16)3-6-22(7-4-18)14-17-19-5-8-21(17)2;3*3-2(4,5)1(6)7/h5,8,16H,3-4,6-7,9-15H2,1-2H3;3*(H,6,7)
InChIKeyQMHWKBXQJPBRDG-UHFFFAOYSA-N
MW675.55 g/mol
LogP2.69
Rot. Bonds3

About 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155862780) has the molecular formula C24H34F9N5O7 and a molecular weight of 675.55 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155862780
Molecular FormulaC24H34F9N5O7
Molecular Weight675.55 g/mol
Exact Mass675.23
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(Cc4nccn4C)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.3C2HF3O2/c1-20-9-11-23(12-10-20)16-13-18(24-15-16)3-6-22(7-4-18)14-17-19-5-8-21(17)2;3*3-2(4,5)1(6)7/h5,8,16H,3-4,6-7,9-15H2,1-2H3;3*(H,6,7)
InChIKeyQMHWKBXQJPBRDG-UHFFFAOYSA-N
XLogP2.69
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746911
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022530
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
4-Butyl-3-(cyclohexylmethyl)-8-[1-(1-methylimidazole-2-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 159635218
2-[2-(1-Methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887228
3-Imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824643
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155825917
4-[2-(Dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155826445
3-Imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155826483
[3-[[2-Methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155835409
2-[3-[(1-Methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid
CID 155835695
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155836430

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155862780) is 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C2COC3(CCN(Cc4nccn4C)CC3)C2)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 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is QMHWKBXQJPBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.3C2HF3O2/c1-20-9-11-23(12-10-20)16-13-18(24-15-16)3-6-22(7-4-18)14-17-19-5-8-21(17)2;3*3-2(4,5)1(6)7/h5,8,16H,3-4,6-7,9-15H2,1-2H3;3*(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 675.55 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).