methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

C21H28N5O2+ — CID 9321921

IUPACmethyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+](C)Cc1cnn(-c3ccccc3)c1)C2=O
InChIInChI=1S/C21H27N5O2/c1-16-8-10-21(11-9-16)19(27)25(20(28)23-21)15-24(2)13-17-12-22-26(14-17)18-6-4-3-5-7-18/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,23,28)/p+1
InChIKeyHACCHMJLNAEGKX-UHFFFAOYSA-O
MW382.49 g/mol
LogP1.35
Rot. Bonds5

About methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (PubChem CID 9321921) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
PubChem CID9321921
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Namemethyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+](C)Cc1cnn(-c3ccccc3)c1)C2=O
InChIInChI=1S/C21H27N5O2/c1-16-8-10-21(11-9-16)19(27)25(20(28)23-21)15-24(2)13-17-12-22-26(14-17)18-6-4-3-5-7-18/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,23,28)/p+1
InChIKeyHACCHMJLNAEGKX-UHFFFAOYSA-O
XLogP1.35
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium
CID 9322412
5,5-dicyclopropyl-3-[(1-phenylpyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 71924329
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 7480223
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911122
3-ethyl-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60642768
cyclopropyl-[(4-fluorophenyl)methyl]-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 9285702
methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
CID 55808660
5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(1-phenylpyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 112808146
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8962429
2,6-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-amine
CID 83009169
3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 163355134
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetaldehyde
CID 62025356

Frequently Asked Questions

What is the IUPAC name of methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The IUPAC name of methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (CID 9321921) is methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.
What is the SMILES notation for methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The canonical SMILES for methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is CC1CCC2(CC1)NC(=O)N(C[NH+](C)Cc1cnn(-c3ccccc3)c1)C2=O.
What is the InChIKey of methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The InChIKey is HACCHMJLNAEGKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O2/c1-16-8-10-21(11-9-16)19(27)25(20(28)23-21)15-24(2)13-17-12-22-26(14-17)18-6-4-3-5-7-18/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,23,28)/p+1.
What are the key properties of methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium has a molecular weight of 382.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 9321921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).