2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one

C17H16N4O — CID 86117591

IUPAC2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1cnc2c(C3CCc4ccccc4C3=O)ncnc21
InChIInChI=1S/C17H16N4O/c1-2-21-10-20-15-14(18-9-19-17(15)21)13-8-7-11-5-3-4-6-12(11)16(13)22/h3-6,9-10,13H,2,7-8H2,1H3
InChIKeyGUDHCGGAXPCTBO-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.76
Rot. Bonds2

About 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one

2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 86117591) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID86117591
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1cnc2c(C3CCc4ccccc4C3=O)ncnc21
InChIInChI=1S/C17H16N4O/c1-2-21-10-20-15-14(18-9-19-17(15)21)13-8-7-11-5-3-4-6-12(11)16(13)22/h3-6,9-10,13H,2,7-8H2,1H3
InChIKeyGUDHCGGAXPCTBO-UHFFFAOYSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 86117591) is 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one is CCn1cnc2c(C3CCc4ccccc4C3=O)ncnc21.
What is the InChIKey of 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is GUDHCGGAXPCTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-21-10-20-15-14(18-9-19-17(15)21)13-8-7-11-5-3-4-6-12(11)16(13)22/h3-6,9-10,13H,2,7-8H2,1H3.
What are the key properties of 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one?
2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylpurin-6-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 86117591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).