3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C27H32N5O+ — CID 87391861

IUPAC3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)NCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C27H32N5O/c1-19(2)30-16-21-13-23(14-21)26-25-17-29-11-12-32(25,28)27(31-26)22-9-6-10-24(15-22)33-18-20-7-4-3-5-8-20/h3-12,15,17,19,21,23,30H,13-14,16,18,28H2,1-2H3/q+1
InChIKeyKJFFHFNTXMSSCV-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.51
Rot. Bonds8

About 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391861) has the molecular formula C27H32N5O+ and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391861
Molecular FormulaC27H32N5O+
Molecular Weight442.59 g/mol
Exact Mass442.26
IUPAC Name3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)NCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C27H32N5O/c1-19(2)30-16-21-13-23(14-21)26-25-17-29-11-12-32(25,28)27(31-26)22-9-6-10-24(15-22)33-18-20-7-4-3-5-8-20/h3-12,15,17,19,21,23,30H,13-14,16,18,28H2,1-2H3/q+1
InChIKeyKJFFHFNTXMSSCV-UHFFFAOYSA-N
XLogP4.51
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methylpyrrolidin-1-yl)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391197
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 87391530
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 87391163
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
CID 87391179
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245
1-(3-methylcyclobutyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202947
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391861) is 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is CC(C)NCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is KJFFHFNTXMSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O/c1-19(2)30-16-21-13-23(14-21)26-25-17-29-11-12-32(25,28)27(31-26)22-9-6-10-24(15-22)33-18-20-7-4-3-5-8-20/h3-12,15,17,19,21,23,30H,13-14,16,18,28H2,1-2H3/q+1.
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 442.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).