N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C28H25N4O+ — CID 91106678

IUPACN-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(NC3CC(c4ccc(Oc5cccc(-c6ccccc6)c5)cc4)C3)C=NC=C2C=N1
InChIInChI=1S/C28H25N4O/c1-2-5-21(6-3-1)23-7-4-8-28(17-23)33-27-11-9-22(10-12-27)24-15-25(16-24)31-32-14-13-29-18-26(32)19-30-20-32/h1-14,17-20,24-25,31H,15-16H2/q+1
InChIKeyFZADYSPKJOLYGN-UHFFFAOYSA-N
MW433.54 g/mol
LogP6.15
Rot. Bonds6

About N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91106678) has the molecular formula C28H25N4O+ and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91106678
Molecular FormulaC28H25N4O+
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC NameN-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(NC3CC(c4ccc(Oc5cccc(-c6ccccc6)c5)cc4)C3)C=NC=C2C=N1
InChIInChI=1S/C28H25N4O/c1-2-5-21(6-3-1)23-7-4-8-28(17-23)33-27-11-9-22(10-12-27)24-15-25(16-24)31-32-14-13-29-18-26(32)19-30-20-32/h1-14,17-20,24-25,31H,15-16H2/q+1
InChIKeyFZADYSPKJOLYGN-UHFFFAOYSA-N
XLogP6.15
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91106678) is N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is C1=C[N+]2(NC3CC(c4ccc(Oc5cccc(-c6ccccc6)c5)cc4)C3)C=NC=C2C=N1.
What is the InChIKey of N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is FZADYSPKJOLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N4O/c1-2-5-21(6-3-1)23-7-4-8-28(17-23)33-27-11-9-22(10-12-27)24-15-25(16-24)31-32-14-13-29-18-26(32)19-30-20-32/h1-14,17-20,24-25,31H,15-16H2/q+1.
What are the key properties of N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 433.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-phenylphenoxy)phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91106678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).