2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol

C14H13N5O — CID 70753701

IUPAC2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESOC1CN(c2ncnc3nc[nH]c23)Cc2ccccc21
InChIInChI=1S/C14H13N5O/c20-11-6-19(5-9-3-1-2-4-10(9)11)14-12-13(16-7-15-12)17-8-18-14/h1-4,7-8,11,20H,5-6H2,(H,15,16,17,18)
InChIKeyFMAFXOVQVRXQSN-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.41
Rot. Bonds1

About 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol

2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 70753701) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID70753701
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESOC1CN(c2ncnc3nc[nH]c23)Cc2ccccc21
InChIInChI=1S/C14H13N5O/c20-11-6-19(5-9-3-1-2-4-10(9)11)14-12-13(16-7-15-12)17-8-18-14/h1-4,7-8,11,20H,5-6H2,(H,15,16,17,18)
InChIKeyFMAFXOVQVRXQSN-UHFFFAOYSA-N
XLogP1.41
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol (CID 70753701) is 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol is OC1CN(c2ncnc3nc[nH]c23)Cc2ccccc21.
What is the InChIKey of 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is FMAFXOVQVRXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c20-11-6-19(5-9-3-1-2-4-10(9)11)14-12-13(16-7-15-12)17-8-18-14/h1-4,7-8,11,20H,5-6H2,(H,15,16,17,18).
What are the key properties of 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 267.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 70753701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).