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

C26H25N6+ — CID 87591718

IUPAC1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CCC1C1=C2C=NC=C[N+]2(N)C(c2ccc3ccc(-c4ccccc4)nc3c2)=N1
InChIInChI=1S/C26H25N6/c27-15-20-8-10-21(20)25-24-16-29-12-13-32(24,28)26(31-25)19-7-6-18-9-11-22(30-23(18)14-19)17-4-2-1-3-5-17/h1-7,9,11-14,16,20-21H,8,10,15,27-28H2/q+1
InChIKeyTUOVTCUBPCEYOJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.10
Rot. Bonds4

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

1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87591718) has the molecular formula C26H25N6+ and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87591718
Molecular FormulaC26H25N6+
Molecular Weight421.53 g/mol
Exact Mass421.21
IUPAC Name1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CCC1C1=C2C=NC=C[N+]2(N)C(c2ccc3ccc(-c4ccccc4)nc3c2)=N1
InChIInChI=1S/C26H25N6/c27-15-20-8-10-21(20)25-24-16-29-12-13-32(24,28)26(31-25)19-7-6-18-9-11-22(30-23(18)14-19)17-4-2-1-3-5-17/h1-7,9,11-14,16,20-21H,8,10,15,27-28H2/q+1
InChIKeyTUOVTCUBPCEYOJ-UHFFFAOYSA-N
XLogP4.10
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.10
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

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
1-tert-butyl-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102610
3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
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
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101867
(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]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87471035
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
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-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87591718) is 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is NCC1CCC1C1=C2C=NC=C[N+]2(N)C(c2ccc3ccc(-c4ccccc4)nc3c2)=N1.
What is the InChIKey of 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is TUOVTCUBPCEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N6/c27-15-20-8-10-21(20)25-24-16-29-12-13-32(24,28)26(31-25)19-7-6-18-9-11-22(30-23(18)14-19)17-4-2-1-3-5-17/h1-7,9,11-14,16,20-21H,8,10,15,27-28H2/q+1.
What are the key properties of 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 421.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87591718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).