N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine

C34H38N7+ — CID 91584766

IUPACN-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine
SMILESC1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(N4CCC(N5CCCC5)CC4)C3)C=NC=C2C=N1
InChIInChI=1S/C34H38N7/c1-2-6-26(7-3-1)33-11-9-27-8-10-29(22-34(27)37-33)40(41-19-14-35-23-32(41)24-36-25-41)31-20-30(21-31)39-17-12-28(13-18-39)38-15-4-5-16-38/h1-3,6-11,14,19,22-25,28,30-31H,4-5,12-13,15-18,20-21H2/q+1
InChIKeyXKNJXMSZQLOAHZ-UHFFFAOYSA-N
MW544.73 g/mol
LogP5.97
Rot. Bonds6

About N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine

N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine (PubChem CID 91584766) has the molecular formula C34H38N7+ and a molecular weight of 544.73 g/mol. Its IUPAC name is N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine.

Molecular Properties

Compound NameN-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine
PubChem CID91584766
Molecular FormulaC34H38N7+
Molecular Weight544.73 g/mol
Exact Mass544.32
IUPAC NameN-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine
SMILESC1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(N4CCC(N5CCCC5)CC4)C3)C=NC=C2C=N1
InChIInChI=1S/C34H38N7/c1-2-6-26(7-3-1)33-11-9-27-8-10-29(22-34(27)37-33)40(41-19-14-35-23-32(41)24-36-25-41)31-20-30(21-31)39-17-12-28(13-18-39)38-15-4-5-16-38/h1-3,6-11,14,19,22-25,28,30-31H,4-5,12-13,15-18,20-21H2/q+1
InChIKeyXKNJXMSZQLOAHZ-UHFFFAOYSA-N
XLogP5.97
TPSA47.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]morpholine chloride
CID 87101730
2-phenyl-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]quinoline;hydrochloride
CID 86275500
6-phenyl-5-azatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene
CID 140693393
benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride
CID 87106968
3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
2-phenylbenzo[g]quinoline
CID 45113076

Frequently Asked Questions

What is the IUPAC name of N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine?
The IUPAC name of 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) is N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine.
What is the SMILES notation for N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine?
The canonical SMILES for N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine is C1=C[N+]2(N(c3ccc4ccc(-c5ccccc5)nc4c3)C3CC(N4CCC(N5CCCC5)CC4)C3)C=NC=C2C=N1.
What is the InChIKey of N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine?
The InChIKey is XKNJXMSZQLOAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N7/c1-2-6-26(7-3-1)33-11-9-27-8-10-29(22-34(27)37-33)40(41-19-14-35-23-32(41)24-36-25-41)31-20-30(21-31)39-17-12-28(13-18-39)38-15-4-5-16-38/h1-3,6-11,14,19,22-25,28,30-31H,4-5,12-13,15-18,20-21H2/q+1.
What are the key properties of N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine?
N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine has a molecular weight of 544.73 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-phenyl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)cyclobutyl]quinolin-7-amine is sourced from PubChem (CID 91584766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).