1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine

C30H31N6O+ — CID 91593029

IUPAC1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine
SMILESC1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(NC4CCOCC4)C3)C=NC=C2C=N1
InChIInChI=1S/C30H31N6O/c1-2-4-22(5-3-1)29-9-7-23-6-8-26(18-30(23)34-29)35(36-13-12-31-19-28(36)20-32-21-36)27-16-25(17-27)33-24-10-14-37-15-11-24/h1-9,12-13,18-21,24-25,27,33H,10-11,14-17H2/q+1
InChIKeyHKVMUSBBPMEVSQ-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.18
Rot. Bonds6

About 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine

1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine (PubChem CID 91593029) has the molecular formula C30H31N6O+ and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine
PubChem CID91593029
Molecular FormulaC30H31N6O+
Molecular Weight491.62 g/mol
Exact Mass491.26
IUPAC Name1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine
SMILESC1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(NC4CCOCC4)C3)C=NC=C2C=N1
InChIInChI=1S/C30H31N6O/c1-2-4-22(5-3-1)29-9-7-23-6-8-26(18-30(23)34-29)35(36-13-12-31-19-28(36)20-32-21-36)27-16-25(17-27)33-24-10-14-37-15-11-24/h1-9,12-13,18-21,24-25,27,33H,10-11,14-17H2/q+1
InChIKeyHKVMUSBBPMEVSQ-UHFFFAOYSA-N
XLogP5.18
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine
CID 91584766
4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol
CID 123688947
N-cyclobutyl-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-phenoxyquinolin-7-amine
CID 69304821
N-cyclobutyl-N-[4-(2-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91471356
N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91496669
6-phenyl-5-azatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene
CID 140693393
6-phenyl-[1,3]dioxolo[4,5-g]quinoline
CID 11953752
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101867
N-methyl-2-phenylquinolin-7-amine
CID 142776720
2-phenylbenzo[g]quinoline
CID 45113076
4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]morpholine chloride
CID 87101730
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

Frequently Asked Questions

What is the IUPAC name of 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine (CID 91593029) is 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine is C1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(NC4CCOCC4)C3)C=NC=C2C=N1.
What is the InChIKey of 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine?
The InChIKey is HKVMUSBBPMEVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N6O/c1-2-4-22(5-3-1)29-9-7-23-6-8-26(18-30(23)34-29)35(36-13-12-31-19-28(36)20-32-21-36)27-16-25(17-27)33-24-10-14-37-15-11-24/h1-9,12-13,18-21,24-25,27,33H,10-11,14-17H2/q+1.
What are the key properties of 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine?
1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine has a molecular weight of 491.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-3-N-(oxan-4-yl)-1-N-(2-phenylquinolin-7-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 91593029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).