N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C29H27N4O+ — CID 91052930

IUPACN-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(NC3CC(c4cccc(OCc5ccccc5-c5ccccc5)c4)C3)C=NC=C2C=N1
InChIInChI=1S/C29H27N4O/c1-2-7-22(8-3-1)29-12-5-4-9-24(29)20-34-28-11-6-10-23(17-28)25-15-26(16-25)32-33-14-13-30-18-27(33)19-31-21-33/h1-14,17-19,21,25-26,32H,15-16,20H2/q+1
InChIKeyABPXCVIIFNRUBJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.94
Rot. Bonds7

About N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91052930) has the molecular formula C29H27N4O+ and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91052930
Molecular FormulaC29H27N4O+
Molecular Weight447.56 g/mol
Exact Mass447.22
IUPAC NameN-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(NC3CC(c4cccc(OCc5ccccc5-c5ccccc5)c4)C3)C=NC=C2C=N1
InChIInChI=1S/C29H27N4O/c1-2-7-22(8-3-1)29-12-5-4-9-24(29)20-34-28-11-6-10-23(17-28)25-15-26(16-25)32-33-14-13-30-18-27(33)19-31-21-33/h1-14,17-19,21,25-26,32H,15-16,20H2/q+1
InChIKeyABPXCVIIFNRUBJ-UHFFFAOYSA-N
XLogP5.94
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91052930) is N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is C1=C[N+]2(NC3CC(c4cccc(OCc5ccccc5-c5ccccc5)c4)C3)C=NC=C2C=N1.
What is the InChIKey of N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is ABPXCVIIFNRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N4O/c1-2-7-22(8-3-1)29-12-5-4-9-24(29)20-34-28-11-6-10-23(17-28)25-15-26(16-25)32-33-14-13-30-18-27(33)19-31-21-33/h1-14,17-19,21,25-26,32H,15-16,20H2/q+1.
What are the key properties of N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 447.56 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91052930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).