4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde

C11H13N5O2 — CID 142952669

IUPAC4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c3ncncc32)CC1
InChIInChI=1S/C11H13N5O2/c17-7-15-3-1-8(2-4-15)16-9-5-12-6-13-10(9)14-11(16)18/h5-8H,1-4H2,(H,12,13,14,18)
InChIKeyFVBRAENEHQPRLP-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.09
Rot. Bonds2

About 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde

4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde (PubChem CID 142952669) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde
PubChem CID142952669
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c3ncncc32)CC1
InChIInChI=1S/C11H13N5O2/c17-7-15-3-1-8(2-4-15)16-9-5-12-6-13-10(9)14-11(16)18/h5-8H,1-4H2,(H,12,13,14,18)
InChIKeyFVBRAENEHQPRLP-UHFFFAOYSA-N
XLogP-0.09
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde (CID 142952669) is 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)[nH]c3ncncc32)CC1.
What is the InChIKey of 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde?
The InChIKey is FVBRAENEHQPRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-7-15-3-1-8(2-4-15)16-9-5-12-6-13-10(9)14-11(16)18/h5-8H,1-4H2,(H,12,13,14,18).
What are the key properties of 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde?
4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde has a molecular weight of 247.26 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 142952669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).