2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H34F6N4O6 — CID 155836821

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2.2C2HF3O2/c1-21-7-5-20-18(21)13-22-6-4-19(14-22)15-23(8-11-25-16-19)12-17-2-9-24-10-3-17;2*3-2(4,5)1(6)7/h5,7,17H,2-4,6,8-16H2,1H3;2*(H,6,7)
InChIKeyQASPBZHDRNPRSO-UHFFFAOYSA-N
MW576.54 g/mol
LogP2.64
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836821) has the molecular formula C23H34F6N4O6 and a molecular weight of 576.54 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836821
Molecular FormulaC23H34F6N4O6
Molecular Weight576.54 g/mol
Exact Mass576.24
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2.2C2HF3O2/c1-21-7-5-20-18(21)13-22-6-4-19(14-22)15-23(8-11-25-16-19)12-17-2-9-24-10-3-17;2*3-2(4,5)1(6)7/h5,7,17H,2-4,6,8-16H2,1H3;2*(H,6,7)
InChIKeyQASPBZHDRNPRSO-UHFFFAOYSA-N
XLogP2.64
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[[8-(Oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118743924
3-[(1-Methylimidazol-2-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744419
8-(Oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746263
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746911
(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127023587
(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155825238
6-(Methoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828531
3-(Imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155829509
10-Ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155829571
4-[[8-(Oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831236
N,N-dimethyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155842203
2-Ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155842447

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155836821) is 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(COCCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QASPBZHDRNPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.2C2HF3O2/c1-21-7-5-20-18(21)13-22-6-4-19(14-22)15-23(8-11-25-16-19)12-17-2-9-24-10-3-17;2*3-2(4,5)1(6)7/h5,7,17H,2-4,6,8-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.54 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).