1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H22N6O3 — CID 165427848

IUPAC1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccn2ncc(C(=O)N3CCC4(CC3)C(=O)NC(=O)N4Cc3ccccc3)c12
InChIInChI=1S/C21H22N6O3/c1-24-11-12-27-17(24)16(13-22-27)18(28)25-9-7-21(8-10-25)19(29)23-20(30)26(21)14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,29,30)
InChIKeyIKPCLOAUTBYNNS-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.40
Rot. Bonds3

About 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165427848) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165427848
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccn2ncc(C(=O)N3CCC4(CC3)C(=O)NC(=O)N4Cc3ccccc3)c12
InChIInChI=1S/C21H22N6O3/c1-24-11-12-27-17(24)16(13-22-27)18(28)25-9-7-21(8-10-25)19(29)23-20(30)26(21)14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,29,30)
InChIKeyIKPCLOAUTBYNNS-UHFFFAOYSA-N
XLogP1.40
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-8-(1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165424928
1-benzyl-8-(cyclobutanecarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427416
1-benzyl-8-[2-(2-oxopyrimidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165417874
1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293
(4-imidazo[1,2-a]pyridin-2-yl-4-phenylpiperidin-1-yl)-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 165421420
1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165419853
benzyl N-[(3S)-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)pyrrolidin-3-yl]carbamate
CID 99957560
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 169411306
(1-methylimidazo[2,1-e]pyrazol-7-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135118088
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267
1-(3-methoxypropyl)-1'-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 162638934
(2'S,3R)-1'-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166618128

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165427848) is 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1ccn2ncc(C(=O)N3CCC4(CC3)C(=O)NC(=O)N4Cc3ccccc3)c12.
What is the InChIKey of 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IKPCLOAUTBYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-24-11-12-27-17(24)16(13-22-27)18(28)25-9-7-21(8-10-25)19(29)23-20(30)26(21)14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,29,30).
What are the key properties of 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 406.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165427848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).