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

C20H21N5O3 — CID 165420624

IUPAC1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O
InChIInChI=1S/C20H21N5O3/c1-23-18(27)20(25(19(23)28)14-15-5-3-2-4-6-15)8-11-24(12-9-20)17(26)16-7-10-21-22-13-16/h2-7,10,13H,8-9,11-12,14H2,1H3
InChIKeyJAJNGEZCQTZMFS-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.55
Rot. Bonds3

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

1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165420624) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165420624
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O
InChIInChI=1S/C20H21N5O3/c1-23-18(27)20(25(19(23)28)14-15-5-3-2-4-6-15)8-11-24(12-9-20)17(26)16-7-10-21-22-13-16/h2-7,10,13H,8-9,11-12,14H2,1H3
InChIKeyJAJNGEZCQTZMFS-UHFFFAOYSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methyl-8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421538
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
3-methyl-1-(2-methylpropyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428440
1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427381
1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427262
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
8-[(2S)-2-amino-2-phenylacetyl]-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 166598743
1-benzyl-3-ethyl-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612321
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428107
1-benzyl-3-methyl-8-[[4-(N-methylanilino)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26146896

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165420624) is 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JAJNGEZCQTZMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23-18(27)20(25(19(23)28)14-15-5-3-2-4-6-15)8-11-24(12-9-20)17(26)16-7-10-21-22-13-16/h2-7,10,13H,8-9,11-12,14H2,1H3.
What are the key properties of 1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 379.42 g/mol, XLogP of 1.55, 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-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165420624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).