8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde

C17H19N3O — CID 144679362

IUPAC8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C17H19N3O/c21-11-14-9-13-3-4-16(20-7-5-18-6-8-20)17(12-1-2-12)15(13)10-19-14/h3-4,9-12,18H,1-2,5-8H2
InChIKeyOQIIBFLWCNVGEU-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.33
Rot. Bonds3

About 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde

8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde (PubChem CID 144679362) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde
PubChem CID144679362
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C17H19N3O/c21-11-14-9-13-3-4-16(20-7-5-18-6-8-20)17(12-1-2-12)15(13)10-19-14/h3-4,9-12,18H,1-2,5-8H2
InChIKeyOQIIBFLWCNVGEU-UHFFFAOYSA-N
XLogP2.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
CID 157268874
4-cyclopentyl-2-cyclopropyl-5-piperazin-1-ylpyrimidine
CID 117211621
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
4-cyclobutyl-5-piperazin-1-ylpyrimidine
CID 117211014
2-methyl-5-piperazin-1-ylquinazoline
CID 57444358
2-(4-cyclopropyl-5-piperazin-1-ylpyrimidin-2-yl)phenol
CID 136934525
6-piperidin-4-ylthieno[2,3-b]pyridine-2-carbaldehyde
CID 170747715
4-cyclopropyl-2-(2-fluorophenyl)-5-piperazin-1-ylpyrimidine
CID 117211492
2-cyclobutyl-5-piperazin-1-ylpyrimidine
CID 117212418
4-cyclopropyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyridine-2-carbaldehyde
CID 153331963
2-cyclopropyl-8-piperazin-1-ylquinoline-3-carboxamide
CID 140866616
1-[5-(6-chloro-4-cyclopropyl-2-pyridinyl)-2-pyridinyl]piperazine
CID 86694860

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde?
The IUPAC name of 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde (CID 144679362) is 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde.
What is the SMILES notation for 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde?
The canonical SMILES for 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde is O=Cc1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde?
The InChIKey is OQIIBFLWCNVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-11-14-9-13-3-4-16(20-7-5-18-6-8-20)17(12-1-2-12)15(13)10-19-14/h3-4,9-12,18H,1-2,5-8H2.
What are the key properties of 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde?
8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde has a molecular weight of 281.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-piperazin-1-ylisoquinoline-3-carbaldehyde is sourced from PubChem (CID 144679362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).