1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid

C21H27F3N4O5 — CID 155869678

IUPAC1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(C(=O)N2CCOCC3(CC(Cn4ccnc4)CO3)C2)CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c20-12-18(3-1-2-4-18)17(24)23-7-8-25-14-19(13-23)9-16(11-26-19)10-22-6-5-21-15-22;3-2(4,5)1(6)7/h5-6,15-16H,1-4,7-11,13-14H2;(H,6,7)
InChIKeyQOWHVIXRURBDAZ-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.23
Rot. Bonds3

About 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid

1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155869678) has the molecular formula C21H27F3N4O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID155869678
Molecular FormulaC21H27F3N4O5
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Name1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(C(=O)N2CCOCC3(CC(Cn4ccnc4)CO3)C2)CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c20-12-18(3-1-2-4-18)17(24)23-7-8-25-14-19(13-23)9-16(11-26-19)10-22-6-5-21-15-22;3-2(4,5)1(6)7/h5-6,15-16H,1-4,7-11,13-14H2;(H,6,7)
InChIKeyQOWHVIXRURBDAZ-UHFFFAOYSA-N
XLogP2.23
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814772
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131685379
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131688667
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131642931
1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155856122

Frequently Asked Questions

What is the IUPAC name of 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 155869678) is 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1(C(=O)N2CCOCC3(CC(Cn4ccnc4)CO3)C2)CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QOWHVIXRURBDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.C2HF3O2/c20-12-18(3-1-2-4-18)17(24)23-7-8-25-14-19(13-23)9-16(11-26-19)10-22-6-5-21-15-22;3-2(4,5)1(6)7/h5-6,15-16H,1-4,7-11,13-14H2;(H,6,7).
What are the key properties of 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?
1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).