(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H33N5O4S — CID 27390185

IUPAC(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H33N5O4S/c1-14-7-5-6-9-21(14)19(27)25(20(28)22-21)13-24(4)11-18-15(2)23-26(16(18)3)17-8-10-31(29,30)12-17/h14,17H,5-13H2,1-4H3,(H,22,28)/t14-,17+,21+/m0/s1
InChIKeyLOFRENRGPXCCQU-AVBTWRTFSA-N
MW451.59 g/mol
LogP1.75
Rot. Bonds5

About (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 27390185) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID27390185
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H33N5O4S/c1-14-7-5-6-9-21(14)19(27)25(20(28)22-21)13-24(4)11-18-15(2)23-26(16(18)3)17-8-10-31(29,30)12-17/h14,17H,5-13H2,1-4H3,(H,22,28)/t14-,17+,21+/m0/s1
InChIKeyLOFRENRGPXCCQU-AVBTWRTFSA-N
XLogP1.75
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505401
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
CID 9319701
(5S,6S)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98432635
N-methyl-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 51597949
N-methyl-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 51597946
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605440
1-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-3-methylimidazole-2-thione
CID 9319606
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17447752
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 27390185) is (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O.
What is the InChIKey of (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LOFRENRGPXCCQU-AVBTWRTFSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-14-7-5-6-9-21(14)19(27)25(20(28)22-21)13-24(4)11-18-15(2)23-26(16(18)3)17-8-10-31(29,30)12-17/h14,17H,5-13H2,1-4H3,(H,22,28)/t14-,17+,21+/m0/s1.
What are the key properties of (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 451.59 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 27390185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).