2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid

C17H28N4O3 — CID 66818560

IUPAC2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
SMILESCCCCC1CCN(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1
InChIInChI=1S/C17H28N4O3/c1-2-3-4-13-5-9-20(10-6-13)15-18-14(22)17(19-15)7-11-21(12-8-17)16(23)24/h13H,2-12H2,1H3,(H,23,24)(H,18,19,22)
InChIKeyHMRBPGNNRQUVHI-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid

2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid (PubChem CID 66818560) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
PubChem CID66818560
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
SMILESCCCCC1CCN(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1
InChIInChI=1S/C17H28N4O3/c1-2-3-4-13-5-9-20(10-6-13)15-18-14(22)17(19-15)7-11-21(12-8-17)16(23)24/h13H,2-12H2,1H3,(H,23,24)(H,18,19,22)
InChIKeyHMRBPGNNRQUVHI-UHFFFAOYSA-N
XLogP1.89
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The IUPAC name of 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid (CID 66818560) is 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid.
What is the SMILES notation for 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The canonical SMILES for 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid is CCCCC1CCN(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1.
What is the InChIKey of 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The InChIKey is HMRBPGNNRQUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-2-3-4-13-5-9-20(10-6-13)15-18-14(22)17(19-15)7-11-21(12-8-17)16(23)24/h13H,2-12H2,1H3,(H,23,24)(H,18,19,22).
What are the key properties of 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid is sourced from PubChem (CID 66818560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).