8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H28N6O2 — CID 9284962

IUPAC8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CN(C)[C@@H](C)c1ccc(-n3cncn3)cc1)C2=O
InChIInChI=1S/C21H28N6O2/c1-15-8-10-21(11-9-15)19(28)26(20(29)24-21)14-25(3)16(2)17-4-6-18(7-5-17)27-13-22-12-23-27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,24,29)/t15?,16-,21?/m0/s1
InChIKeyCEFXZKHCMSMNPZ-TZQQIIETSA-N
MW396.50 g/mol
LogP2.72
Rot. Bonds5

About 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9284962) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9284962
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CN(C)[C@@H](C)c1ccc(-n3cncn3)cc1)C2=O
InChIInChI=1S/C21H28N6O2/c1-15-8-10-21(11-9-15)19(28)26(20(29)24-21)14-25(3)16(2)17-4-6-18(7-5-17)27-13-22-12-23-27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,24,29)/t15?,16-,21?/m0/s1
InChIKeyCEFXZKHCMSMNPZ-TZQQIIETSA-N
XLogP2.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.72
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-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 98621120
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
N,3,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-sulfonamide
CID 134002636
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
CID 47014069
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 124810847
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 98619331
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9284962) is 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(CN(C)[C@@H](C)c1ccc(-n3cncn3)cc1)C2=O.
What is the InChIKey of 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is CEFXZKHCMSMNPZ-TZQQIIETSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-8-10-21(11-9-15)19(28)26(20(29)24-21)14-25(3)16(2)17-4-6-18(7-5-17)27-13-22-12-23-27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,24,29)/t15?,16-,21?/m0/s1.
What are the key properties of 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 396.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9284962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).