6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one

C15H15N5O — CID 163344587

IUPAC6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one
SMILESCCn1c(=O)[nH]c2c(N3Cc4ccccc4C3)ncnc21
InChIInChI=1S/C15H15N5O/c1-2-20-14-12(18-15(20)21)13(16-9-17-14)19-7-10-5-3-4-6-11(10)8-19/h3-6,9H,2,7-8H2,1H3,(H,18,21)
InChIKeyJJQHQYGJTZFUTA-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.66
Rot. Bonds2

About 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one

6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one (PubChem CID 163344587) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one.

Molecular Properties

Compound Name6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one
PubChem CID163344587
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one
SMILESCCn1c(=O)[nH]c2c(N3Cc4ccccc4C3)ncnc21
InChIInChI=1S/C15H15N5O/c1-2-20-14-12(18-15(20)21)13(16-9-17-14)19-7-10-5-3-4-6-11(10)8-19/h3-6,9H,2,7-8H2,1H3,(H,18,21)
InChIKeyJJQHQYGJTZFUTA-UHFFFAOYSA-N
XLogP1.66
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one?
The IUPAC name of 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one (CID 163344587) is 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one.
What is the SMILES notation for 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one?
The canonical SMILES for 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one is CCn1c(=O)[nH]c2c(N3Cc4ccccc4C3)ncnc21.
What is the InChIKey of 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one?
The InChIKey is JJQHQYGJTZFUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-2-20-14-12(18-15(20)21)13(16-9-17-14)19-7-10-5-3-4-6-11(10)8-19/h3-6,9H,2,7-8H2,1H3,(H,18,21).
What are the key properties of 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one?
6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one has a molecular weight of 281.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroisoindol-2-yl)-9-ethyl-7H-purin-8-one is sourced from PubChem (CID 163344587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).