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'}

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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).