1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C28H29N6O+ — CID 87101867

IUPAC1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOCCNC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1
InChIInChI=1S/C28H29N6O/c1-35-14-12-31-23-15-22(16-23)27-26-18-30-11-13-34(26,29)28(33-27)21-8-7-20-9-10-24(32-25(20)17-21)19-5-3-2-4-6-19/h2-11,13,17-18,22-23,31H,12,14-16,29H2,1H3/q+1
InChIKeyXFYHHRCPTLVTSG-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.13
Rot. Bonds7

About 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87101867) has the molecular formula C28H29N6O+ and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87101867
Molecular FormulaC28H29N6O+
Molecular Weight465.58 g/mol
Exact Mass465.24
IUPAC Name1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOCCNC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1
InChIInChI=1S/C28H29N6O/c1-35-14-12-31-23-15-22(16-23)27-26-18-30-11-13-34(26,29)28(33-27)21-8-7-20-9-10-24(32-25(20)17-21)19-5-3-2-4-6-19/h2-11,13,17-18,22-23,31H,12,14-16,29H2,1H3/q+1
InChIKeyXFYHHRCPTLVTSG-UHFFFAOYSA-N
XLogP4.13
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
6-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]bicyclo[3.1.0]hexan-3-ol
CID 87102548
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87591718
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
CID 87102691
3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
1-tert-butyl-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102610
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87471035
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101949
1-(3-methylcyclobutyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202947
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87102415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87101867) is 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is COCCNC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1.
What is the InChIKey of 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is XFYHHRCPTLVTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N6O/c1-35-14-12-31-23-15-22(16-23)27-26-18-30-11-13-34(26,29)28(33-27)21-8-7-20-9-10-24(32-25(20)17-21)19-5-3-2-4-6-19/h2-11,13,17-18,22-23,31H,12,14-16,29H2,1H3/q+1.
What are the key properties of 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 465.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).