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

C25H39N5O6 — CID 66852808

IUPACtert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCCCCCC(=O)NCCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C25H39N5O6/c1-5-6-7-8-21(31)26-12-9-22(32)35-17-20-27-15-19-16-29(23(33)30(19)20)18-10-13-28(14-11-18)24(34)36-25(2,3)4/h15,18H,5-14,16-17H2,1-4H3,(H,26,31)
InChIKeyIVNPCAKKOITNIJ-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.20
Rot. Bonds10

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

tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (PubChem CID 66852808) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
PubChem CID66852808
Molecular FormulaC25H39N5O6
Molecular Weight505.62 g/mol
Exact Mass505.29
IUPAC Nametert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCCCCCC(=O)NCCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C25H39N5O6/c1-5-6-7-8-21(31)26-12-9-22(32)35-17-20-27-15-19-16-29(23(33)30(19)20)18-10-13-28(14-11-18)24(34)36-25(2,3)4/h15,18H,5-14,16-17H2,1-4H3,(H,26,31)
InChIKeyIVNPCAKKOITNIJ-UHFFFAOYSA-N
XLogP3.20
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-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

CID 23084043
CID 23084043
CID 23084137
CID 23084137
CID 23084218
CID 23084218
CID 23138121
CID 23138121
CID 23138125
CID 23138125
CID 23138135
CID 23138135
CID 23138189
CID 23138189
CID 23138213
CID 23138213
CID 23138226
CID 23138226
CID 23138228
CID 23138228
CID 23138258
CID 23138258
CID 23138262
CID 23138262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (CID 66852808) is tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is CCCCCC(=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-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The InChIKey is IVNPCAKKOITNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-5-6-7-8-21(31)26-12-9-22(32)35-17-20-27-15-19-16-29(23(33)30(19)20)18-10-13-28(14-11-18)24(34)36-25(2,3)4/h15,18H,5-14,16-17H2,1-4H3,(H,26,31).
What are the key properties of tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.20, 10 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-(hexanoylamino)propanoyloxymethyl]-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66852808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).