1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H23N5O3 — CID 165427381

IUPAC1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3nccn3C)CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-22-13-10-21-16(22)17(26)24-11-8-20(9-12-24)18(27)23(2)19(28)25(20)14-15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3
InChIKeyARVUEKJBOLVCNC-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.49
Rot. Bonds3

About 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165427381) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165427381
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3nccn3C)CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-22-13-10-21-16(22)17(26)24-11-8-20(9-12-24)18(27)23(2)19(28)25(20)14-15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3
InChIKeyARVUEKJBOLVCNC-UHFFFAOYSA-N
XLogP1.49
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165427381) is 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3nccn3C)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ARVUEKJBOLVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-22-13-10-21-16(22)17(26)24-11-8-20(9-12-24)18(27)23(2)19(28)25(20)14-15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3.
What are the key properties of 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 381.44 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165427381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).