3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal

C20H28BrN3O — CID 174563734

IUPAC3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal
SMILESO=CC(CN1CCc2cc(Br)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H28BrN3O/c21-18-5-4-17-13-22(7-6-16(17)12-18)14-20(15-25)24-10-8-23(9-11-24)19-2-1-3-19/h4-5,12,15,19-20H,1-3,6-11,13-14H2
InChIKeyPPMYHJIDKQFKCC-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.54
Rot. Bonds5

About 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal

3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal (PubChem CID 174563734) has the molecular formula C20H28BrN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal
PubChem CID174563734
Molecular FormulaC20H28BrN3O
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal
SMILESO=CC(CN1CCc2cc(Br)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H28BrN3O/c21-18-5-4-17-13-22(7-6-16(17)12-18)14-20(15-25)24-10-8-23(9-11-24)19-2-1-3-19/h4-5,12,15,19-20H,1-3,6-11,13-14H2
InChIKeyPPMYHJIDKQFKCC-UHFFFAOYSA-N
XLogP2.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal?
The IUPAC name of 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal (CID 174563734) is 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal is O=CC(CN1CCc2cc(Br)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal?
The InChIKey is PPMYHJIDKQFKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O/c21-18-5-4-17-13-22(7-6-16(17)12-18)14-20(15-25)24-10-8-23(9-11-24)19-2-1-3-19/h4-5,12,15,19-20H,1-3,6-11,13-14H2.
What are the key properties of 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal?
3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal has a molecular weight of 406.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-cyclobutylpiperazin-1-yl)propanal is sourced from PubChem (CID 174563734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).