3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one

C22H18N6O — CID 118627731

IUPAC3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccccn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H18N6O/c1-14(27-21-19-20(24-12-23-19)25-13-26-21)17-11-16-9-5-6-10-28(16)22(29)18(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,23,24,25,26,27)
InChIKeyGYKIIJNWTSFZAX-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.81
Rot. Bonds4

About 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one

3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one (PubChem CID 118627731) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
PubChem CID118627731
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccccn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H18N6O/c1-14(27-21-19-20(24-12-23-19)25-13-26-21)17-11-16-9-5-6-10-28(16)22(29)18(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,23,24,25,26,27)
InChIKeyGYKIIJNWTSFZAX-UHFFFAOYSA-N
XLogP3.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one?
The IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one (CID 118627731) is 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one.
What is the SMILES notation for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one?
The canonical SMILES for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one is CC(Nc1ncnc2nc[nH]c12)c1cc2ccccn2c(=O)c1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one?
The InChIKey is GYKIIJNWTSFZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-14(27-21-19-20(24-12-23-19)25-13-26-21)17-11-16-9-5-6-10-28(16)22(29)18(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,23,24,25,26,27).
What are the key properties of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one?
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one has a molecular weight of 382.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one is sourced from PubChem (CID 118627731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).