butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C17H29N5O3 — CID 46993209

IUPACbutyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O
InChIInChI=1S/C17H29N5O3/c1-3-4-13-25-16(24)22-7-5-17(6-8-22)14(23)18-15(19-17)21-11-9-20(2)10-12-21/h3-13H2,1-2H3,(H,18,19,23)
InChIKeyGDUGNJKMWIEQSY-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.49
Rot. Bonds3

About butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 46993209) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Namebutyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID46993209
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Namebutyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O
InChIInChI=1S/C17H29N5O3/c1-3-4-13-25-16(24)22-7-5-17(6-8-22)14(23)18-15(19-17)21-11-9-20(2)10-12-21/h3-13H2,1-2H3,(H,18,19,23)
InChIKeyGDUGNJKMWIEQSY-UHFFFAOYSA-N
XLogP0.49
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate with MolForge

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Related Compounds

Ethyl 4-[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]piperidine-1-carboxylate
CID 57843786
2-(4-Butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
CID 66818560
Tert-butyl 2-(4-butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 68097518
Methyl 2-amino-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 129173240
Butyl 2-morpholin-4-yl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46984062
8-(1-Acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46990243
N-hexyl-2-(4-methyl-1-piperazinyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide trifluoroacetate
CID 46990956
Ethyl 4-(2-isopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)piperidine-1-carboxylate
CID 46993608
2-amino-N,N-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 83266598
ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156879
ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163566
ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163567

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 46993209) is butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CCCCOC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O.
What is the InChIKey of butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is GDUGNJKMWIEQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-3-4-13-25-16(24)22-7-5-17(6-8-22)14(23)18-15(19-17)21-11-9-20(2)10-12-21/h3-13H2,1-2H3,(H,18,19,23).
What are the key properties of butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 46993209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).