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

C16H22N4O4 — CID 23084027

IUPACtert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cnc(C=O)n3C2=O)CC1
InChIInChI=1S/C16H22N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,10-11H,4-7,9H2,1-3H3
InChIKeyVYXCILLQTJEVOB-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.88
Rot. Bonds2

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

tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate (PubChem CID 23084027) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate
PubChem CID23084027
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cnc(C=O)n3C2=O)CC1
InChIInChI=1S/C16H22N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,10-11H,4-7,9H2,1-3H3
InChIKeyVYXCILLQTJEVOB-UHFFFAOYSA-N
XLogP1.88
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate (CID 23084027) is tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2Cc3cnc(C=O)n3C2=O)CC1.
What is the InChIKey of tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate?
The InChIKey is VYXCILLQTJEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-formyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 23084027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).