3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine

C28H26ClN5O — CID 58023051

IUPAC3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine
SMILESCCOCNC1CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(Cl)nccn23)C1
InChIInChI=1S/C28H26ClN5O/c1-2-35-17-31-22-14-21(15-22)28-33-25(26-27(29)30-12-13-34(26)28)20-9-8-19-10-11-23(32-24(19)16-20)18-6-4-3-5-7-18/h3-13,16,21-22,31H,2,14-15,17H2,1H3
InChIKeyFOCHKGAKXXJPOC-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.09
Rot. Bonds7

About 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine

3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine (PubChem CID 58023051) has the molecular formula C28H26ClN5O and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine
PubChem CID58023051
Molecular FormulaC28H26ClN5O
Molecular Weight484.00 g/mol
Exact Mass483.18
IUPAC Name3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine
SMILESCCOCNC1CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(Cl)nccn23)C1
InChIInChI=1S/C28H26ClN5O/c1-2-35-17-31-22-14-21(15-22)28-33-25(26-27(29)30-12-13-34(26)28)20-9-8-19-10-11-23(32-24(19)16-20)18-6-4-3-5-7-18/h3-13,16,21-22,31H,2,14-15,17H2,1H3
InChIKeyFOCHKGAKXXJPOC-UHFFFAOYSA-N
XLogP6.09
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-N-(ethoxymethyl)cyclobutan-1-amine?
The IUPAC name of 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine (CID 58023051) is 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine.
What is the SMILES notation for 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine?
The canonical SMILES for 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine is CCOCNC1CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(Cl)nccn23)C1.
What is the InChIKey of 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine?
The InChIKey is FOCHKGAKXXJPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O/c1-2-35-17-31-22-14-21(15-22)28-33-25(26-27(29)30-12-13-34(26)28)20-9-8-19-10-11-23(32-24(19)16-20)18-6-4-3-5-7-18/h3-13,16,21-22,31H,2,14-15,17H2,1H3.
What are the key properties of 3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine?
3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(ethoxymethyl)cyclobutan-1-amine has a molecular weight of 484.00 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(ethoxymethyl)cyclobutan-1-amine is sourced from PubChem (CID 58023051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).