3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C29H36N5O+ — CID 87391283

IUPAC3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCCCNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1
InChIInChI=1S/C29H36N5O/c1-2-15-31-19-22-11-13-24(14-12-22)28-27-20-32-16-17-34(27,30)29(33-28)25-9-6-10-26(18-25)35-21-23-7-4-3-5-8-23/h3-10,16-18,20,22,24,31H,2,11-15,19,21,30H2,1H3/q+1
InChIKeyPPSLVTQCZSZKSG-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.29
Rot. Bonds9

About 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391283) has the molecular formula C29H36N5O+ and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391283
Molecular FormulaC29H36N5O+
Molecular Weight470.64 g/mol
Exact Mass470.29
IUPAC Name3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCCCNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1
InChIInChI=1S/C29H36N5O/c1-2-15-31-19-22-11-13-24(14-12-22)28-27-20-32-16-17-34(27,30)29(33-28)25-9-6-10-26(18-25)35-21-23-7-4-3-5-8-23/h3-10,16-18,20,22,24,31H,2,11-15,19,21,30H2,1H3/q+1
InChIKeyPPSLVTQCZSZKSG-UHFFFAOYSA-N
XLogP5.29
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
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
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391861
[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 87391163
1-[3-[(2-methylpyrrolidin-1-yl)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391197
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-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
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
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
CID 87391402

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391283) is 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is CCCNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is PPSLVTQCZSZKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N5O/c1-2-15-31-19-22-11-13-24(14-12-22)28-27-20-32-16-17-34(27,30)29(33-28)25-9-6-10-26(18-25)35-21-23-7-4-3-5-8-23/h3-10,16-18,20,22,24,31H,2,11-15,19,21,30H2,1H3/q+1.
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 470.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).