3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

C24H29N4O3+ — CID 87244215

IUPAC3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCC45CCC(CC4)O5)c3)=N2)C1
InChIInChI=1S/C24H29N4O3/c1-23(29)12-17(13-23)21-20-14-26-9-10-28(20,25)22(27-21)16-3-2-4-19(11-16)30-15-24-7-5-18(31-24)6-8-24/h2-4,9-11,14,17-18,29H,5-8,12-13,15,25H2,1H3/q+1
InChIKeyUJIOLOMJIADPCV-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 87244215) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
PubChem CID87244215
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCC45CCC(CC4)O5)c3)=N2)C1
InChIInChI=1S/C24H29N4O3/c1-23(29)12-17(13-23)21-20-14-26-9-10-28(20,25)22(27-21)16-3-2-4-19(11-16)30-15-24-7-5-18(31-24)6-8-24/h2-4,9-11,14,17-18,29H,5-8,12-13,15,25H2,1H3/q+1
InChIKeyUJIOLOMJIADPCV-UHFFFAOYSA-N
XLogP3.16
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (CID 87244215) is 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCC45CCC(CC4)O5)c3)=N2)C1.
What is the InChIKey of 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is UJIOLOMJIADPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O3/c1-23(29)12-17(13-23)21-20-14-26-9-10-28(20,25)22(27-21)16-3-2-4-19(11-16)30-15-24-7-5-18(31-24)6-8-24/h2-4,9-11,14,17-18,29H,5-8,12-13,15,25H2,1H3/q+1.
What are the key properties of 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 421.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 87244215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).