tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate

C21H31N5O6 — CID 66853100

IUPACtert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCC(=O)NCCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C21H31N5O6/c1-14(27)22-8-5-18(28)31-13-17-23-11-16-12-25(19(29)26(16)17)15-6-9-24(10-7-15)20(30)32-21(2,3)4/h11,15H,5-10,12-13H2,1-4H3,(H,22,27)
InChIKeyMWSQXSVXGKABBS-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.64
Rot. Bonds6

About tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (PubChem CID 66853100) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
PubChem CID66853100
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCC(=O)NCCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C21H31N5O6/c1-14(27)22-8-5-18(28)31-13-17-23-11-16-12-25(19(29)26(16)17)15-6-9-24(10-7-15)20(30)32-21(2,3)4/h11,15H,5-10,12-13H2,1-4H3,(H,22,27)
InChIKeyMWSQXSVXGKABBS-UHFFFAOYSA-N
XLogP1.64
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[3-(butanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
CID 66853086
tert-butyl 4-[3-[3-[ethyl(propanoyl)amino]propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
CID 66853334
tert-butyl 4-[5-oxo-3-[[2-(2-oxopyrrolidin-1-yl)acetyl]oxymethyl]-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
CID 66853680
(5-oxo-6-piperidin-4-yl-7H-imidazo[1,5-c]imidazol-3-yl)methyl 1-acetylpiperidine-4-carboxylate
CID 66852847
tert-butyl N-[(2R)-4-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 91005830
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl N-ethyl-N-[1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 68646928
tert-butyl 4-(1-benzyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 155667424
3-[(dimethylamino)methyl]-6-piperidin-4-yl-7H-imidazo[1,5-c]imidazol-5-one
CID 66854223
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (CID 66853100) is tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is CC(=O)NCCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The InChIKey is MWSQXSVXGKABBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-14(27)22-8-5-18(28)31-13-17-23-11-16-12-25(19(29)26(16)17)15-6-9-24(10-7-15)20(30)32-21(2,3)4/h11,15H,5-10,12-13H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-acetamidopropanoyloxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66853100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).