1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde

C15H18N4O — CID 174417678

IUPAC1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1nccc2cc(CN3CCNCC3C=O)ccc12
InChIInChI=1S/C15H18N4O/c16-15-14-2-1-11(7-12(14)3-4-18-15)9-19-6-5-17-8-13(19)10-20/h1-4,7,10,13,17H,5-6,8-9H2,(H2,16,18)
InChIKeyNDJLQOLKUILAAX-UHFFFAOYSA-N
MW270.34 g/mol
LogP0.79
Rot. Bonds3

About 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde

1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde (PubChem CID 174417678) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde
PubChem CID174417678
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde
SMILESNc1nccc2cc(CN3CCNCC3C=O)ccc12
InChIInChI=1S/C15H18N4O/c16-15-14-2-1-11(7-12(14)3-4-18-15)9-19-6-5-17-8-13(19)10-20/h1-4,7,10,13,17H,5-6,8-9H2,(H2,16,18)
InChIKeyNDJLQOLKUILAAX-UHFFFAOYSA-N
XLogP0.79
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde (CID 174417678) is 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde is Nc1nccc2cc(CN3CCNCC3C=O)ccc12.
What is the InChIKey of 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde?
The InChIKey is NDJLQOLKUILAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-15-14-2-1-11(7-12(14)3-4-18-15)9-19-6-5-17-8-13(19)10-20/h1-4,7,10,13,17H,5-6,8-9H2,(H2,16,18).
What are the key properties of 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde?
1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde has a molecular weight of 270.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174417678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).