(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 155835833

IUPAC(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CN(C(=O)c3cn(C)cn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-13(2)19-4-6-22-11-16(9-19)10-20(5-7-23-16)15(21)14-8-18(3)12-17-14;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyOMJNILKSNSTMLS-UHFFFAOYSA-N
MW436.43 g/mol
LogP1.01
Rot. Bonds2

About (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835833) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835833
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CN(C(=O)c3cn(C)cn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-13(2)19-4-6-22-11-16(9-19)10-20(5-7-23-16)15(21)14-8-18(3)12-17-14;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyOMJNILKSNSTMLS-UHFFFAOYSA-N
XLogP1.01
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[8-(Cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3-methylimidazol-4-yl)methanone
CID 118744603
ethyl 2-[(3S)-4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate
CID 28374793
[9-(2-Methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742579
(3-Methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742581
(1-Methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118743448
(1-Methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118743456
[8-(Cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744602
Ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid
CID 154888697
N,N-dimethyl-7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826200
[9-[(1-Methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826899
[2-[(1-Methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829435
(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832174

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835833) is (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCOCC2(CN(C(=O)c3cn(C)cn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OMJNILKSNSTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-13(2)19-4-6-22-11-16(9-19)10-20(5-7-23-16)15(21)14-8-18(3)12-17-14;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3;(H,6,7).
What are the key properties of (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).