[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate

C33H26ClN5O2 — CID 89087364

IUPAC[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(Cl)nccn34)C2)cc1
InChIInChI=1S/C33H26ClN5O2/c34-31-30-29(24-7-6-22-10-13-27(37-28(22)18-24)21-4-2-1-3-5-21)38-32(39(30)15-14-36-31)25-16-20(17-25)19-41-33(40)23-8-11-26(35)12-9-23/h1-15,18,20,25H,16-17,19,35H2
InChIKeyKMNJVJSVMLWACH-UHFFFAOYSA-N
MW560.06 g/mol
LogP7.20
Rot. Bonds6

About [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate

[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate (PubChem CID 89087364) has the molecular formula C33H26ClN5O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate.

Molecular Properties

Compound Name[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate
PubChem CID89087364
Molecular FormulaC33H26ClN5O2
Molecular Weight560.06 g/mol
Exact Mass559.18
IUPAC Name[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(Cl)nccn34)C2)cc1
InChIInChI=1S/C33H26ClN5O2/c34-31-30-29(24-7-6-22-10-13-27(37-28(22)18-24)21-4-2-1-3-5-21)38-32(39(30)15-14-36-31)25-16-20(17-25)19-41-33(40)23-8-11-26(35)12-9-23/h1-15,18,20,25H,16-17,19,35H2
InChIKeyKMNJVJSVMLWACH-UHFFFAOYSA-N
XLogP7.20
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate?
The IUPAC name of [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate (CID 89087364) is [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate.
What is the SMILES notation for [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate?
The canonical SMILES for [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate is Nc1ccc(C(=O)OCC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(Cl)nccn34)C2)cc1.
What is the InChIKey of [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate?
The InChIKey is KMNJVJSVMLWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN5O2/c34-31-30-29(24-7-6-22-10-13-27(37-28(22)18-24)21-4-2-1-3-5-21)38-32(39(30)15-14-36-31)25-16-20(17-25)19-41-33(40)23-8-11-26(35)12-9-23/h1-15,18,20,25H,16-17,19,35H2.
What are the key properties of [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate?
[3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate has a molecular weight of 560.06 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate is sourced from PubChem (CID 89087364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).