7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

C11H12N4O3 — CID 112600629

IUPAC7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCn1ccnc1CN1C(=O)NC(=O)C2(CC2)C1=O
InChIInChI=1S/C11H12N4O3/c1-14-5-4-12-7(14)6-15-9(17)11(2-3-11)8(16)13-10(15)18/h4-5H,2-3,6H2,1H3,(H,13,16,18)
InChIKeyKUMWNMXVFYGJJB-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.22
Rot. Bonds2

About 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 112600629) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID112600629
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCn1ccnc1CN1C(=O)NC(=O)C2(CC2)C1=O
InChIInChI=1S/C11H12N4O3/c1-14-5-4-12-7(14)6-15-9(17)11(2-3-11)8(16)13-10(15)18/h4-5H,2-3,6H2,1H3,(H,13,16,18)
InChIKeyKUMWNMXVFYGJJB-UHFFFAOYSA-N
XLogP-0.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 112598004
7-[(2-methoxy-4-pyridinyl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115948048
9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115949050
1-[2-(1-methylimidazol-2-yl)ethyl]piperazine-2,6-dione
CID 114531283
7-(2-pyridin-4-ylethyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599586
3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540408
9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131655738
5-[(4-fluorophenyl)methyl]-3-[(1-methylimidazol-2-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione
CID 56723377
9-[(5-methyl-1,3-oxazol-2-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 106377426
3-[(1-methylimidazol-2-yl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 166202423
4-[(5-methyl-1,3-oxazol-2-yl)methyl]-2,4-diazaspiro[5.5]undecane-1,3,5-trione
CID 106377422
(4R)-8-[(1-methylimidazol-2-yl)methyl]-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469969

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 112600629) is 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is Cn1ccnc1CN1C(=O)NC(=O)C2(CC2)C1=O.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is KUMWNMXVFYGJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-14-5-4-12-7(14)6-15-9(17)11(2-3-11)8(16)13-10(15)18/h4-5H,2-3,6H2,1H3,(H,13,16,18).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 248.24 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 112600629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).