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

C23H36N6O3 — CID 110248328

IUPAC3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)C(C)Cn3cccn3)CC1)C2=O
InChIInChI=1S/C23H36N6O3/c1-3-10-26-14-7-23(8-15-26)21(31)29(22(32)25-23)17-19-5-12-27(13-6-19)20(30)18(2)16-28-11-4-9-24-28/h4,9,11,18-19H,3,5-8,10,12-17H2,1-2H3,(H,25,32)
InChIKeyOHXSMKVAOBXNRH-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.55
Rot. Bonds7

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

3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110248328) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110248328
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Name3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)C(C)Cn3cccn3)CC1)C2=O
InChIInChI=1S/C23H36N6O3/c1-3-10-26-14-7-23(8-15-26)21(31)29(22(32)25-23)17-19-5-12-27(13-6-19)20(30)18(2)16-28-11-4-9-24-28/h4,9,11,18-19H,3,5-8,10,12-17H2,1-2H3,(H,25,32)
InChIKeyOHXSMKVAOBXNRH-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 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) is 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)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-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)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)C(C)Cn3cccn3)CC1)C2=O.
What is the InChIKey of 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OHXSMKVAOBXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-3-10-26-14-7-23(8-15-26)21(31)29(22(32)25-23)17-19-5-12-27(13-6-19)20(30)18(2)16-28-11-4-9-24-28/h4,9,11,18-19H,3,5-8,10,12-17H2,1-2H3,(H,25,32).
What are the key properties of 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)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 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110248328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).