3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H36N6O3 — CID 110085245

IUPAC3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)Cn3ccnc3CC)CC1)C2=O
InChIInChI=1S/C23H36N6O3/c1-3-10-26-13-7-23(8-14-26)21(31)29(22(32)25-23)16-18-5-11-27(12-6-18)20(30)17-28-15-9-24-19(28)4-2/h9,15,18H,3-8,10-14,16-17H2,1-2H3,(H,25,32)
InChIKeyAXBJKIIMMSWJMN-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.48
Rot. Bonds7

About 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110085245) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110085245
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Name3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)Cn3ccnc3CC)CC1)C2=O
InChIInChI=1S/C23H36N6O3/c1-3-10-26-13-7-23(8-14-26)21(31)29(22(32)25-23)16-18-5-11-27(12-6-18)20(30)17-28-15-9-24-19(28)4-2/h9,15,18H,3-8,10-14,16-17H2,1-2H3,(H,25,32)
InChIKeyAXBJKIIMMSWJMN-UHFFFAOYSA-N
XLogP1.48
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.48
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

3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110248328
2-[2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 90493325
2-cyclohexyl-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90492733
(5R)-5-ethyl-5-[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 95198121
2-(2-ethylimidazol-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]ethanone
CID 91834957
7-(cyclopropylmethyl)-2-[2-(2-ethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72852578
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
1-(4-benzylpiperidin-1-yl)-2-[4-[(2-ethylimidazol-1-yl)methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 92589518
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494024
2-(4-chlorophenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90492788
3-[(1-acetylpiperidin-4-yl)methyl]-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110085211
1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-propylpentan-1-one
CID 90492731

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110085245) is 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)Cn3ccnc3CC)CC1)C2=O.
What is the InChIKey of 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AXBJKIIMMSWJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-3-10-26-13-7-23(8-14-26)21(31)29(22(32)25-23)16-18-5-11-27(12-6-18)20(30)17-28-15-9-24-19(28)4-2/h9,15,18H,3-8,10-14,16-17H2,1-2H3,(H,25,32).
What are the key properties of 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 444.58 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).