1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one

C18H30N4O3 — CID 56904345

IUPAC1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
SMILESCc1ncc(CN2CCOC3(COCCN(C(=O)C(C)C)C3)C2)n1C
InChIInChI=1S/C18H30N4O3/c1-14(2)17(23)22-6-7-24-13-18(12-22)11-21(5-8-25-18)10-16-9-19-15(3)20(16)4/h9,14H,5-8,10-13H2,1-4H3
InChIKeyPOTYBKQTQOFTNM-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.81
Rot. Bonds3

About 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one

1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one (PubChem CID 56904345) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
PubChem CID56904345
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
SMILESCc1ncc(CN2CCOC3(COCCN(C(=O)C(C)C)C3)C2)n1C
InChIInChI=1S/C18H30N4O3/c1-14(2)17(23)22-6-7-24-13-18(12-22)11-21(5-8-25-18)10-16-9-19-15(3)20(16)4/h9,14H,5-8,10-13H2,1-4H3
InChIKeyPOTYBKQTQOFTNM-UHFFFAOYSA-N
XLogP0.81
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467065
[3-(Morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone
CID 97467067
[8-(Cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3-methylimidazol-4-yl)methanone
CID 118744603
1-(methoxyacetyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 77086886
N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylacetamide
CID 91777875
1-[(6S)-4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
CID 95718141
1-(4-{[1-(2-Methoxyethyl)-5-methyl-1H-imidazol-2-YL]methyl}piperidin-1-YL)-2-methylpropan-1-one
CID 124059351
(3-Fluorocyclobutyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555782
(1-Fluorocyclopropyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555791
(1-Fluorocyclobutyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555803
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
CID 97466965

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one (CID 56904345) is 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one is Cc1ncc(CN2CCOC3(COCCN(C(=O)C(C)C)C3)C2)n1C.
What is the InChIKey of 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one?
The InChIKey is POTYBKQTQOFTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-14(2)17(23)22-6-7-24-13-18(12-22)11-21(5-8-25-18)10-16-9-19-15(3)20(16)4/h9,14H,5-8,10-13H2,1-4H3.
What are the key properties of 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one?
1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one has a molecular weight of 350.46 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).